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

C22H24F3N3O5 — CID 26742080

IUPAC(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CCC[C@H]2O)cc1
InChIInChI=1S/C22H24F3N3O5/c1-32-16-8-4-14(5-9-16)20(30)27-18-13-28(12-2-3-19(18)29)21(31)26-15-6-10-17(11-7-15)33-22(23,24)25/h4-11,18-19,29H,2-3,12-13H2,1H3,(H,26,31)(H,27,30)/t18-,19-/m1/s1
InChIKeyFYWSUNXXKQEEPF-RTBURBONSA-N
MW467.44 g/mol
LogP3.38
Rot. Bonds5

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

(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide (PubChem CID 26742080) has the molecular formula C22H24F3N3O5 and a molecular weight of 467.44 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide
PubChem CID26742080
Molecular FormulaC22H24F3N3O5
Molecular Weight467.44 g/mol
Exact Mass467.17
IUPAC Name(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide
SMILESCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CCC[C@H]2O)cc1
InChIInChI=1S/C22H24F3N3O5/c1-32-16-8-4-14(5-9-16)20(30)27-18-13-28(12-2-3-19(18)29)21(31)26-15-6-10-17(11-7-15)33-22(23,24)25/h4-11,18-19,29H,2-3,12-13H2,1H3,(H,26,31)(H,27,30)/t18-,19-/m1/s1
InChIKeyFYWSUNXXKQEEPF-RTBURBONSA-N
XLogP3.38
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide?
The IUPAC name of (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide (CID 26742080) is (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide.
What is the SMILES notation for (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide?
The canonical SMILES for (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide is COc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CCC[C@H]2O)cc1.
What is the InChIKey of (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide?
The InChIKey is FYWSUNXXKQEEPF-RTBURBONSA-N. The full InChI is InChI=1S/C22H24F3N3O5/c1-32-16-8-4-14(5-9-16)20(30)27-18-13-28(12-2-3-19(18)29)21(31)26-15-6-10-17(11-7-15)33-22(23,24)25/h4-11,18-19,29H,2-3,12-13H2,1H3,(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-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide?
(3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide has a molecular weight of 467.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-3-[(4-methoxybenzoyl)amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 26742080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).