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

C36H37F3N2O5 — CID 20742180

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

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid (PubChem CID 20742180) has the molecular formula C36H37F3N2O5 and a molecular weight of 634.70 g/mol. Its IUPAC name is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
• PubChem CID: 20742180
• Molecular Formula: C36H37F3N2O5
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.27
• IUPAC Name: 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc(OCC3CC3)c(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1
• InChI: InChI=1S/C36H37F3N2O5/c37-36(38,39)31-21-29(16-17-32(31)46-22-24-6-7-24)41-35(45)30(27-14-12-26(13-15-27)25-4-2-1-3-5-25)20-23-8-10-28(11-9-23)34(44)40-19-18-33(42)43/h4,8-17,21,24,30H,1-3,5-7,18-20,22H2,(H,40,44)(H,41,45)(H,42,43)
• InChIKey: KPFKMMIKJSWFQY-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.70
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid (CID 20742180) is 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CC(C(=O)Nc2ccc(OCC3CC3)c(C(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)cc1.

What is the InChIKey of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?

The InChIKey is KPFKMMIKJSWFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N2O5/c37-36(38,39)31-21-29(16-17-32(31)46-22-24-6-7-24)41-35(45)30(27-14-12-26(13-15-27)25-4-2-1-3-5-25)20-23-8-10-28(11-9-23)34(44)40-19-18-33(42)43/h4,8-17,21,24,30H,1-3,5-7,18-20,22H2,(H,40,44)(H,41,45)(H,42,43).

What are the key properties of 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid?

3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid has a molecular weight of 634.70 g/mol, XLogP of 7.62, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[4-(cyclohexen-1-yl)phenyl]-3-[4-(cyclopropylmethoxy)-3-(trifluoromethyl)anilino]-3-oxopropyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20742180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).