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

C34H45F3N6O4S — CID 58506253

IUPAC3-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
SMILESCOc1cc(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
InChIInChI=1S/C34H45F3N6O4S/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/h10-11,13,15-17,20,24H,12,14,18-19H2,1-9H3,(H,39,44)(H,38,40,41)
InChIKeyOEVWJRCYRPVDRB-UHFFFAOYSA-N
MW690.83 g/mol
LogP6.12
Rot. Bonds10

About 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-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide (PubChem CID 58506253) has the molecular formula C34H45F3N6O4S and a molecular weight of 690.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID58506253
Molecular FormulaC34H45F3N6O4S
Molecular Weight690.83 g/mol
Exact Mass690.32
IUPAC Name3-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
SMILESCOc1cc(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
InChIInChI=1S/C34H45F3N6O4S/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/h10-11,13,15-17,20,24H,12,14,18-19H2,1-9H3,(H,39,44)(H,38,40,41)
InChIKeyOEVWJRCYRPVDRB-UHFFFAOYSA-N
XLogP6.12
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.83
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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N-[2-methyl-5-[(2,2,6,6-tetramethyl-4-oxopiperidin-1-yl)methyl]phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 58506253) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is OEVWJRCYRPVDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F3N6O4S/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/h10-11,13,15-17,20,24H,12,14,18-19H2,1-9H3,(H,39,44)(H,38,40,41).
What are the key properties of 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-(1,2,2,6,6-pentamethylpiperidin-4-yl)benzamide has a molecular weight of 690.83 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58506253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).