(2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

C25H30F4N2O4 — CID 143478409

IUPAC(2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC(CC2C=CC(F)=CC2)CC1
InChIInChI=1S/C25H30F4N2O4/c26-20-9-5-17(6-10-20)14-16-2-1-12-31(13-11-16)24(35)22(33)21(32)23(34)30-15-18-3-7-19(8-4-18)25(27,28)29/h3-5,7-10,16-17,21-22,32-33H,1-2,6,11-15H2,(H,30,34)/t16?,17?,21-,22-/m1/s1
InChIKeyDCFZODQXBZOAQC-WUEBJWAZSA-N
MW498.52 g/mol
LogP3.49
Rot. Bonds7

About (2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

(2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 143478409) has the molecular formula C25H30F4N2O4 and a molecular weight of 498.52 g/mol. Its IUPAC name is (2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID143478409
Molecular FormulaC25H30F4N2O4
Molecular Weight498.52 g/mol
Exact Mass498.21
IUPAC Name(2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC(CC2C=CC(F)=CC2)CC1
InChIInChI=1S/C25H30F4N2O4/c26-20-9-5-17(6-10-20)14-16-2-1-12-31(13-11-16)24(35)22(33)21(32)23(34)30-15-18-3-7-19(8-4-18)25(27,28)29/h3-5,7-10,16-17,21-22,32-33H,1-2,6,11-15H2,(H,30,34)/t16?,17?,21-,22-/m1/s1
InChIKeyDCFZODQXBZOAQC-WUEBJWAZSA-N
XLogP3.49
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of (2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 143478409) is (2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is O=C(NCc1ccc(C(F)(F)F)cc1)[C@H](O)[C@@H](O)C(=O)N1CCCC(CC2C=CC(F)=CC2)CC1.
What is the InChIKey of (2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is DCFZODQXBZOAQC-WUEBJWAZSA-N. The full InChI is InChI=1S/C25H30F4N2O4/c26-20-9-5-17(6-10-20)14-16-2-1-12-31(13-11-16)24(35)22(33)21(32)23(34)30-15-18-3-7-19(8-4-18)25(27,28)29/h3-5,7-10,16-17,21-22,32-33H,1-2,6,11-15H2,(H,30,34)/t16?,17?,21-,22-/m1/s1.
What are the key properties of (2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
(2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 498.52 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]azepan-1-yl]-2,3-dihydroxy-4-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 143478409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).