N-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C33H41F3N6O4S — CID 58506263

IUPACN-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCCN(C3CCC3)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C33H41F3N6O4S/c1-21-10-11-22(29(17-21)41(2)47(4,44)45)12-14-27-26(33(34,35)36)19-37-32(39-27)40-28-15-13-23(18-30(28)46-3)31(43)38-24-7-6-16-42(20-24)25-8-5-9-25/h10-11,13,15,17-19,24-25H,5-9,12,14,16,20H2,1-4H3,(H,38,43)(H,37,39,40)/t24-/m1/s1
InChIKeySTTKZIWYSYCUDN-XMMPIXPASA-N
MW674.79 g/mol
LogP5.48
Rot. Bonds11

About N-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

N-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58506263) has the molecular formula C33H41F3N6O4S and a molecular weight of 674.79 g/mol. Its IUPAC name is N-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58506263
Molecular FormulaC33H41F3N6O4S
Molecular Weight674.79 g/mol
Exact Mass674.29
IUPAC NameN-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N[C@@H]2CCCN(C3CCC3)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C33H41F3N6O4S/c1-21-10-11-22(29(17-21)41(2)47(4,44)45)12-14-27-26(33(34,35)36)19-37-32(39-27)40-28-15-13-23(18-30(28)46-3)31(43)38-24-7-6-16-42(20-24)25-8-5-9-25/h10-11,13,15,17-19,24-25H,5-9,12,14,16,20H2,1-4H3,(H,38,43)(H,37,39,40)/t24-/m1/s1
InChIKeySTTKZIWYSYCUDN-XMMPIXPASA-N
XLogP5.48
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.79
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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[3-Methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
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N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
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N-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
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CID 25015463
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CID 42610360
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CID 42628533
N-[2-methyl-5-[[propan-2-yl-[2-(propan-2-ylamino)ethyl]amino]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 N-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58506263) is N-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)N[C@@H]2CCCN(C3CCC3)C2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is STTKZIWYSYCUDN-XMMPIXPASA-N. The full InChI is InChI=1S/C33H41F3N6O4S/c1-21-10-11-22(29(17-21)41(2)47(4,44)45)12-14-27-26(33(34,35)36)19-37-32(39-27)40-28-15-13-23(18-30(28)46-3)31(43)38-24-7-6-16-42(20-24)25-8-5-9-25/h10-11,13,15,17-19,24-25H,5-9,12,14,16,20H2,1-4H3,(H,38,43)(H,37,39,40)/t24-/m1/s1.
What are the key properties of N-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 674.79 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58506263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).