(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide

C22H24F3N3O4 — CID 26742081

IUPAC(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCC[C@H]2O)cc1
InChIInChI=1S/C22H24F3N3O4/c1-32-17-9-7-14(8-10-17)20(30)27-18-13-28(11-3-6-19(18)29)21(31)26-16-5-2-4-15(12-16)22(23,24)25/h2,4-5,7-10,12,18-19,29H,3,6,11,13H2,1H3,(H,26,31)(H,27,30)/t18-,19-/m1/s1
InChIKeyLHHHCNFCFANTOT-RTBURBONSA-N
MW451.45 g/mol
LogP3.50
Rot. Bonds4

About (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide

(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide (PubChem CID 26742081) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide
PubChem CID26742081
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Name(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCC[C@H]2O)cc1
InChIInChI=1S/C22H24F3N3O4/c1-32-17-9-7-14(8-10-17)20(30)27-18-13-28(11-3-6-19(18)29)21(31)26-16-5-2-4-15(12-16)22(23,24)25/h2,4-5,7-10,12,18-19,29H,3,6,11,13H2,1H3,(H,26,31)(H,27,30)/t18-,19-/m1/s1
InChIKeyLHHHCNFCFANTOT-RTBURBONSA-N
XLogP3.50
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide 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 (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The IUPAC name of (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide (CID 26742081) is (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide.
What is the SMILES notation for (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The canonical SMILES for (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide is COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCC[C@H]2O)cc1.
What is the InChIKey of (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The InChIKey is LHHHCNFCFANTOT-RTBURBONSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-32-17-9-7-14(8-10-17)20(30)27-18-13-28(11-3-6-19(18)29)21(31)26-16-5-2-4-15(12-16)22(23,24)25/h2,4-5,7-10,12,18-19,29H,3,6,11,13H2,1H3,(H,26,31)(H,27,30)/t18-,19-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide has a molecular weight of 451.45 g/mol, XLogP of 3.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 26742081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).