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

C24H28F3N3O6 — CID 26742202

IUPAC(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide
SMILESCOCCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CCC[C@H]2O)cc1
InChIInChI=1S/C24H28F3N3O6/c1-34-13-14-35-18-8-4-16(5-9-18)22(32)29-20-15-30(12-2-3-21(20)31)23(33)28-17-6-10-19(11-7-17)36-24(25,26)27/h4-11,20-21,31H,2-3,12-15H2,1H3,(H,28,33)(H,29,32)/t20-,21-/m1/s1
InChIKeyHZBHKOWRTYVIMB-NHCUHLMSSA-N
MW511.50 g/mol
LogP3.40
Rot. Bonds8

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

(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide (PubChem CID 26742202) has the molecular formula C24H28F3N3O6 and a molecular weight of 511.50 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide
PubChem CID26742202
Molecular FormulaC24H28F3N3O6
Molecular Weight511.50 g/mol
Exact Mass511.19
IUPAC Name(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide
SMILESCOCCOc1ccc(C(=O)N[C@@H]2CN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CCC[C@H]2O)cc1
InChIInChI=1S/C24H28F3N3O6/c1-34-13-14-35-18-8-4-16(5-9-18)22(32)29-20-15-30(12-2-3-21(20)31)23(33)28-17-6-10-19(11-7-17)36-24(25,26)27/h4-11,20-21,31H,2-3,12-15H2,1H3,(H,28,33)(H,29,32)/t20-,21-/m1/s1
InChIKeyHZBHKOWRTYVIMB-NHCUHLMSSA-N
XLogP3.40
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide?
The IUPAC name of (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide (CID 26742202) is (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide.
What is the SMILES notation for (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide?
The canonical SMILES for (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide is COCCOc1ccc(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-(2-methoxyethoxy)benzoyl]amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide?
The InChIKey is HZBHKOWRTYVIMB-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H28F3N3O6/c1-34-13-14-35-18-8-4-16(5-9-18)22(32)29-20-15-30(12-2-3-21(20)31)23(33)28-17-6-10-19(11-7-17)36-24(25,26)27/h4-11,20-21,31H,2-3,12-15H2,1H3,(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-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide?
(3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide has a molecular weight of 511.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-3-[[4-(2-methoxyethoxy)benzoyl]amino]-N-[4-(trifluoromethoxy)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 26742202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).