3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid

C32H30ClF3N2O4 — CID 20742073

IUPAC3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C32H30ClF3N2O4/c33-27-15-14-25(32(34,35)36)19-28(27)38-31(42)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(41)37-17-16-29(39)40/h4,6-15,19,26H,1-3,5,16-18H2,(H,37,41)(H,38,42)(H,39,40)
InChIKeyWONJCMIUAZNUIV-UHFFFAOYSA-N
MW599.05 g/mol
LogP7.49
Rot. Bonds10

About 3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid

3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742073) has the molecular formula C32H30ClF3N2O4 and a molecular weight of 599.05 g/mol. Its IUPAC name is 3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
PubChem CID20742073
Molecular FormulaC32H30ClF3N2O4
Molecular Weight599.05 g/mol
Exact Mass598.18
IUPAC Name3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccc(C3=CCCCC3)cc2)cc1
InChIInChI=1S/C32H30ClF3N2O4/c33-27-15-14-25(32(34,35)36)19-28(27)38-31(42)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(41)37-17-16-29(39)40/h4,6-15,19,26H,1-3,5,16-18H2,(H,37,41)(H,38,42)(H,39,40)
InChIKeyWONJCMIUAZNUIV-UHFFFAOYSA-N
XLogP7.49
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.05
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742073) is 3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccc(C3=CCCCC3)cc2)cc1.
What is the InChIKey of 3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?
The InChIKey is WONJCMIUAZNUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF3N2O4/c33-27-15-14-25(32(34,35)36)19-28(27)38-31(42)26(23-12-10-22(11-13-23)21-4-2-1-3-5-21)18-20-6-8-24(9-7-20)30(41)37-17-16-29(39)40/h4,6-15,19,26H,1-3,5,16-18H2,(H,37,41)(H,38,42)(H,39,40).
What are the key properties of 3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid?
3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 599.05 g/mol, XLogP of 7.49, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(cyclohexen-1-yl)phenyl]-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).