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

C28H28F3N3O4 — CID 45360387

IUPAC(3R,4R)-4-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide
SMILESO=C(N[C@@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CCC[C@H]1O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H28F3N3O4/c29-28(30,31)21-8-4-9-22(16-21)32-27(37)34-15-5-10-25(35)24(17-34)33-26(36)20-11-13-23(14-12-20)38-18-19-6-2-1-3-7-19/h1-4,6-9,11-14,16,24-25,35H,5,10,15,17-18H2,(H,32,37)(H,33,36)/t24-,25-/m1/s1
InChIKeyRCSUXEOESKIYSZ-JWQCQUIFSA-N
MW527.54 g/mol
LogP5.07
Rot. Bonds6

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

(3R,4R)-4-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide (PubChem CID 45360387) has the molecular formula C28H28F3N3O4 and a molecular weight of 527.54 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide
PubChem CID45360387
Molecular FormulaC28H28F3N3O4
Molecular Weight527.54 g/mol
Exact Mass527.20
IUPAC Name(3R,4R)-4-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide
SMILESO=C(N[C@@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CCC[C@H]1O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H28F3N3O4/c29-28(30,31)21-8-4-9-22(16-21)32-27(37)34-15-5-10-25(35)24(17-34)33-26(36)20-11-13-23(14-12-20)38-18-19-6-2-1-3-7-19/h1-4,6-9,11-14,16,24-25,35H,5,10,15,17-18H2,(H,32,37)(H,33,36)/t24-,25-/m1/s1
InChIKeyRCSUXEOESKIYSZ-JWQCQUIFSA-N
XLogP5.07
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.54
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The IUPAC name of (3R,4R)-4-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide (CID 45360387) is (3R,4R)-4-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide.
What is the SMILES notation for (3R,4R)-4-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The canonical SMILES for (3R,4R)-4-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide is O=C(N[C@@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)CCC[C@H]1O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3R,4R)-4-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The InChIKey is RCSUXEOESKIYSZ-JWQCQUIFSA-N. The full InChI is InChI=1S/C28H28F3N3O4/c29-28(30,31)21-8-4-9-22(16-21)32-27(37)34-15-5-10-25(35)24(17-34)33-26(36)20-11-13-23(14-12-20)38-18-19-6-2-1-3-7-19/h1-4,6-9,11-14,16,24-25,35H,5,10,15,17-18H2,(H,32,37)(H,33,36)/t24-,25-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
(3R,4R)-4-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide has a molecular weight of 527.54 g/mol, XLogP of 5.07, 6 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-phenylmethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 45360387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).