3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid

C32H32F5N3O4S — CID 142140733

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid (PubChem CID 142140733) has the molecular formula C32H32F5N3O4S and a molecular weight of 649.68 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid
• PubChem CID: 142140733
• Molecular Formula: C32H32F5N3O4S
• Molecular Weight: 649.68 g/mol
• Exact Mass: 649.20
• IUPAC Name: 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid
• SMILES: CC1(CN(C(=O)Nc2cccc(SC(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)C=CC(C(=O)NCC(F)(F)C(=O)O)=CC1
• InChI: InChI=1S/C32H32F5N3O4S/c1-30(16-14-23(15-17-30)27(41)38-19-31(33,34)28(42)43)20-40(25-12-10-22(11-13-25)21-6-3-2-4-7-21)29(44)39-24-8-5-9-26(18-24)45-32(35,36)37/h5-6,8-16,18H,2-4,7,17,19-20H2,1H3,(H,38,41)(H,39,44)(H,42,43)
• InChIKey: ZXLJBMRDWMMRNP-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.68
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid?

The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid (CID 142140733) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid.

What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid?

The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid is CC1(CN(C(=O)Nc2cccc(SC(F)(F)F)c2)c2ccc(C3=CCCCC3)cc2)C=CC(C(=O)NCC(F)(F)C(=O)O)=CC1.

What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid?

The InChIKey is ZXLJBMRDWMMRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F5N3O4S/c1-30(16-14-23(15-17-30)27(41)38-19-31(33,34)28(42)43)20-40(25-12-10-22(11-13-25)21-6-3-2-4-7-21)29(44)39-24-8-5-9-26(18-24)45-32(35,36)37/h5-6,8-16,18H,2-4,7,17,19-20H2,1H3,(H,38,41)(H,39,44)(H,42,43).

What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid?

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 649.68 g/mol, XLogP of 8.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]-4-methylcyclohexa-1,5-diene-1-carbonyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 142140733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).