(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide

C24H28F3N3O5 — CID 26742203

IUPAC(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide
SMILESCOCCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCC[C@H]2O)cc1
InChIInChI=1S/C24H28F3N3O5/c1-34-12-13-35-19-9-7-16(8-10-19)22(32)29-20-15-30(11-3-6-21(20)31)23(33)28-18-5-2-4-17(14-18)24(25,26)27/h2,4-5,7-10,14,20-21,31H,3,6,11-13,15H2,1H3,(H,28,33)(H,29,32)/t20-,21-/m1/s1
InChIKeyQQELXAIQIBMXEG-NHCUHLMSSA-N
MW495.50 g/mol
LogP3.52
Rot. Bonds7

About (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide

(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide (PubChem CID 26742203) has the molecular formula C24H28F3N3O5 and a molecular weight of 495.50 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide
PubChem CID26742203
Molecular FormulaC24H28F3N3O5
Molecular Weight495.50 g/mol
Exact Mass495.20
IUPAC Name(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide
SMILESCOCCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCC[C@H]2O)cc1
InChIInChI=1S/C24H28F3N3O5/c1-34-12-13-35-19-9-7-16(8-10-19)22(32)29-20-15-30(11-3-6-21(20)31)23(33)28-18-5-2-4-17(14-18)24(25,26)27/h2,4-5,7-10,14,20-21,31H,3,6,11-13,15H2,1H3,(H,28,33)(H,29,32)/t20-,21-/m1/s1
InChIKeyQQELXAIQIBMXEG-NHCUHLMSSA-N
XLogP3.52
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.50
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The IUPAC name of (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide (CID 26742203) is (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide.
What is the SMILES notation for (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The canonical SMILES for (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide is COCCOc1ccc(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-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
The InChIKey is QQELXAIQIBMXEG-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H28F3N3O5/c1-34-12-13-35-19-9-7-16(8-10-19)22(32)29-20-15-30(11-3-6-21(20)31)23(33)28-18-5-2-4-17(14-18)24(25,26)27/h2,4-5,7-10,14,20-21,31H,3,6,11-13,15H2,1H3,(H,28,33)(H,29,32)/t20-,21-/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide?
(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide has a molecular weight of 495.50 g/mol, XLogP of 3.52, 7 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-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 26742203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).