N-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C29H37F3N4O5 — CID 11238560

IUPACN-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOCc1ccc(C2(O)CCC(NC3C[C@@H](COC)N(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIInChI=1S/C29H37F3N4O5/c1-40-17-19-6-7-25(33-14-19)28(39)10-8-22(9-11-28)35-23-13-24(18-41-2)36(16-23)26(37)15-34-27(38)20-4-3-5-21(12-20)29(30,31)32/h3-7,12,14,22-24,35,39H,8-11,13,15-18H2,1-2H3,(H,34,38)/t22?,23?,24-,28?/m0/s1
InChIKeySNMTYBSGZNDRJZ-GFEMTKQZSA-N
MW578.63 g/mol
LogP3.01
Rot. Bonds10

About N-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 11238560) has the molecular formula C29H37F3N4O5 and a molecular weight of 578.63 g/mol. Its IUPAC name is N-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID11238560
Molecular FormulaC29H37F3N4O5
Molecular Weight578.63 g/mol
Exact Mass578.27
IUPAC NameN-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOCc1ccc(C2(O)CCC(NC3C[C@@H](COC)N(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1
InChIInChI=1S/C29H37F3N4O5/c1-40-17-19-6-7-25(33-14-19)28(39)10-8-22(9-11-28)35-23-13-24(18-41-2)36(16-23)26(37)15-34-27(38)20-4-3-5-21(12-20)29(30,31)32/h3-7,12,14,22-24,35,39H,8-11,13,15-18H2,1-2H3,(H,34,38)/t22?,23?,24-,28?/m0/s1
InChIKeySNMTYBSGZNDRJZ-GFEMTKQZSA-N
XLogP3.01
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.63
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-5-oxo-1-[(3-phenylphenyl)methoxy]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 11399816
N-[2-[(3S)-3-[[4-hydroxy-4-(4-methylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11214277
N-[2-[(3S)-3-[[4-hydroxy-4-(6-methoxypyridin-3-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11318368
N-[2-[(3S)-3-[(4-hydroxy-4-pyridin-3-ylcyclohexyl)amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11329328
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-3-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11330529
N-[2-[(3S)-3-[[4-hydroxy-4-(5-pyridin-4-ylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11387511
N-(2-{(3S)-3-[(4-hydroxy-4-pyridin-2-ylcyclohexyl)amino]pyrrolidin-1-yl}-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 11409228
N-[2-((3S)-3-{[4-Hydroxy-4-(5-pyrazin-2-ylpyridin-2-yl)cyclohexyl]amino}pyrrolidin-1-yl)-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11421712
N-[2-[(3S)-3-[[4-hydroxy-4-(6-methylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11466237
Benzamide, N-(2-(((3R)-1-(trans-4-hydroxy-4-(6-methoxy-3-pyridinyl)cyclohexyl)-3-pyrrolidinyl)amino)-2-oxoethyl)-3-(trifluoromethyl)-
CID 11527661
N-[2-[(3S)-3-[[4-hydroxy-4-(5-methylpyridin-2-yl)cyclohexyl]amino]pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11752457
N-({1-[4-Hydroxy-4-(6-methoxy-pyridin-3-yl)-cyclohexyl]-azetidin-3-ylcarbamoyl}-methyl)-3-trifluoromethyl-benzamide
CID 46241509

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 11238560) is N-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COCc1ccc(C2(O)CCC(NC3C[C@@H](COC)N(C(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)nc1.
What is the InChIKey of N-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is SNMTYBSGZNDRJZ-GFEMTKQZSA-N. The full InChI is InChI=1S/C29H37F3N4O5/c1-40-17-19-6-7-25(33-14-19)28(39)10-8-22(9-11-28)35-23-13-24(18-41-2)36(16-23)26(37)15-34-27(38)20-4-3-5-21(12-20)29(30,31)32/h3-7,12,14,22-24,35,39H,8-11,13,15-18H2,1-2H3,(H,34,38)/t22?,23?,24-,28?/m0/s1.
What are the key properties of N-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 578.63 g/mol, XLogP of 3.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-4-[[4-hydroxy-4-[5-(methoxymethyl)-2-pyridinyl]cyclohexyl]amino]-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11238560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).