N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H31F3N4O3 — CID 57396999

IUPACN-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C2(O)CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C26H31F3N4O3/c1-17-5-6-20(14-30-17)25(36)10-7-22(8-11-25)33-12-9-21(16-33)32-23(34)15-31-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-6,13-14,21-22,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t21-,22?,25?/m1/s1
InChIKeyANPZZLAVOITWAV-PQXIJOGNSA-N
MW504.55 g/mol
LogP3.16
Rot. Bonds6

About N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 57396999) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID57396999
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC NameN-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C2(O)CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1
InChIInChI=1S/C26H31F3N4O3/c1-17-5-6-20(14-30-17)25(36)10-7-22(8-11-25)33-12-9-21(16-33)32-23(34)15-31-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-6,13-14,21-22,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t21-,22?,25?/m1/s1
InChIKeyANPZZLAVOITWAV-PQXIJOGNSA-N
XLogP3.16
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 57396999) is N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(C2(O)CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1.
What is the InChIKey of N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ANPZZLAVOITWAV-PQXIJOGNSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-17-5-6-20(14-30-17)25(36)10-7-22(8-11-25)33-12-9-21(16-33)32-23(34)15-31-24(35)18-3-2-4-19(13-18)26(27,28)29/h2-6,13-14,21-22,36H,7-12,15-16H2,1H3,(H,31,35)(H,32,34)/t21-,22?,25?/m1/s1.
What are the key properties of N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 504.55 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-1-[4-hydroxy-4-(6-methyl-3-pyridinyl)cyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 57396999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).