N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide

C98H127F9N18O13S3 — CID 158566874

IUPACN-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide
SMILESC.COc1cc(C(=O)NC2CC(C)(C)N(C)C(C)(C)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)N[C@@H]2CCCN(C(C)C)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C34H45F3N6O4S.C32H41F3N6O4S.C31H37F3N6O5S.CH4/c1-21-10-11-22(28(16-21)42(6)48(9,45)46)12-14-26-25(34(35,36)37)20-38-31(40-26)41-27-15-13-23(17-29(27)47-8)30(44)39-24-18-32(2,3)43(7)33(4,5)19-24;1-20(2)41-15-7-8-24(19-41)37-30(42)23-12-14-27(29(17-23)45-5)39-31-36-18-25(32(33,34)35)26(38-31)13-11-22-10-9-21(3)16-28(22)40(4)46(6,43)44;1-19-6-7-21(27(16-19)39(3)46(5,43)44)8-10-25-24(31(32,33)34)18-35-30(37-25)38-26-11-9-22(17-28(26)45-4)29(42)36-23-12-14-40(15-13-23)20(2)41;/h10-11,13,15-17,20,24H,12,14,18-19H2,1-9H3,(H,39,44)(H,38,40,41);9-10,12,14,16-18,20,24H,7-8,11,13,15,19H2,1-6H3,(H,37,42)(H,36,38,39);6-7,9,11,16-18,23H,8,10,12-15H2,1-5H3,(H,36,42)(H,35,37,38);1H4/t;24-;;/m.1../s1
InChIKeyHROZZTQOZTXCDR-FSWRCWGUSA-N
MW2032.39 g/mol
LogP16.57
Rot. Bonds31

About N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide

N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide (PubChem CID 158566874) has the molecular formula C98H127F9N18O13S3 and a molecular weight of 2032.39 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide.

Molecular Properties

Compound NameN-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide
PubChem CID158566874
Molecular FormulaC98H127F9N18O13S3
Molecular Weight2032.39 g/mol
Exact Mass2030.88
IUPAC NameN-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide
SMILESC.COc1cc(C(=O)NC2CC(C)(C)N(C)C(C)(C)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)N[C@@H]2CCCN(C(C)C)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C34H45F3N6O4S.C32H41F3N6O4S.C31H37F3N6O5S.CH4/c1-21-10-11-22(28(16-21)42(6)48(9,45)46)12-14-26-25(34(35,36)37)20-38-31(40-26)41-27-15-13-23(17-29(27)47-8)30(44)39-24-18-32(2,3)43(7)33(4,5)19-24;1-20(2)41-15-7-8-24(19-41)37-30(42)23-12-14-27(29(17-23)45-5)39-31-36-18-25(32(33,34)35)26(38-31)13-11-22-10-9-21(3)16-28(22)40(4)46(6,43)44;1-19-6-7-21(27(16-19)39(3)46(5,43)44)8-10-25-24(31(32,33)34)18-35-30(37-25)38-26-11-9-22(17-28(26)45-4)29(42)36-23-12-14-40(15-13-23)20(2)41;/h10-11,13,15-17,20,24H,12,14,18-19H2,1-9H3,(H,39,44)(H,38,40,41);9-10,12,14,16-18,20,24H,7-8,11,13,15,19H2,1-6H3,(H,37,42)(H,36,38,39);6-7,9,11,16-18,23H,8,10,12-15H2,1-5H3,(H,36,42)(H,35,37,38);1H4/t;24-;;/m.1../s1
InChIKeyHROZZTQOZTXCDR-FSWRCWGUSA-N
XLogP16.57
TPSA367.35 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds31
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002032.39
LogP ≤ 516.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide with MolForge

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Related Compounds

US10450297, Example 49
CID 57584470
4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46208740
4-[[4-[2-[ethyl(methylsulfonyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525322
US20250127800, Example 1
CID 169717267
US20250127800, Example 2
CID 169718064
US20250127800, Example 3
CID 169929103
US20250127800, Example 4
CID 169929106
US20250127800, Example 5
CID 169929108
formic acid;3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 171352183
3-methoxy-4-[[4-[[2-[methyl(methylsulfonyl)amino]pyridin-3-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 44128340
N-(1-ethylpiperidin-4-yl)-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46191767
3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide
CID 46201775

Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide?
The IUPAC name of N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide (CID 158566874) is N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide.
What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide?
The canonical SMILES for N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide is C.COc1cc(C(=O)NC2CC(C)(C)N(C)C(C)(C)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)N[C@@H]2CCCN(C(C)C)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide?
The InChIKey is HROZZTQOZTXCDR-FSWRCWGUSA-N. The full InChI is InChI=1S/C34H45F3N6O4S.C32H41F3N6O4S.C31H37F3N6O5S.CH4/c1-21-10-11-22(28(16-21)42(6)48(9,45)46)12-14-26-25(34(35,36)37)20-38-31(40-26)41-27-15-13-23(17-29(27)47-8)30(44)39-24-18-32(2,3)43(7)33(4,5)19-24;1-20(2)41-15-7-8-24(19-41)37-30(42)23-12-14-27(29(17-23)45-5)39-31-36-18-25(32(33,34)35)26(38-31)13-11-22-10-9-21(3)16-28(22)40(4)46(6,43)44;1-19-6-7-21(27(16-19)39(3)46(5,43)44)8-10-25-24(31(32,33)34)18-35-30(37-25)38-26-11-9-22(17-28(26)45-4)29(42)36-23-12-14-40(15-13-23)20(2)41;/h10-11,13,15-17,20,24H,12,14,18-19H2,1-9H3,(H,39,44)(H,38,40,41);9-10,12,14,16-18,20,24H,7-8,11,13,15,19H2,1-6H3,(H,37,42)(H,36,38,39);6-7,9,11,16-18,23H,8,10,12-15H2,1-5H3,(H,36,42)(H,35,37,38);1H4/t;24-;;/m.1../s1.
What are the key properties of N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide?
N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide has a molecular weight of 2032.39 g/mol, XLogP of 16.57, 31 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpiperidin-4-yl)-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-propan-2-ylpiperidin-3-yl]benzamide is sourced from PubChem (CID 158566874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).