3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

C35H35F6N3O4 — CID 23526554

About 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid

3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (PubChem CID 23526554) has the molecular formula C35H35F6N3O4 and a molecular weight of 675.67 g/mol. Its IUPAC name is 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
• PubChem CID: 23526554
• Molecular Formula: C35H35F6N3O4
• Molecular Weight: 675.67 g/mol
• Exact Mass: 675.25
• IUPAC Name: 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
• SMILES: CC(C)(C)C1CC=C(c2ccc(N(Cc3ccc(C(=O)NCC(F)(F)C(=O)O)cc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)cc2)CC1
• InChI: InChI=1S/C35H35F6N3O4/c1-33(2,3)25-12-8-22(9-13-25)23-10-14-29(15-11-23)44(32(48)43-28-17-26(35(39,40)41)16-27(36)18-28)19-21-4-6-24(7-5-21)30(45)42-20-34(37,38)31(46)47/h4-8,10-11,14-18,25H,9,12-13,19-20H2,1-3H3,(H,42,45)(H,43,48)(H,46,47)
• InChIKey: YZEWNZUHBHHYJY-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.67
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

The IUPAC name of 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid (CID 23526554) is 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid.

What is the SMILES notation for 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

The canonical SMILES for 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is CC(C)(C)C1CC=C(c2ccc(N(Cc3ccc(C(=O)NCC(F)(F)C(=O)O)cc3)C(=O)Nc3cc(F)cc(C(F)(F)F)c3)cc2)CC1.

What is the InChIKey of 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

The InChIKey is YZEWNZUHBHHYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F6N3O4/c1-33(2,3)25-12-8-22(9-13-25)23-10-14-29(15-11-23)44(32(48)43-28-17-26(35(39,40)41)16-27(36)18-28)19-21-4-6-24(7-5-21)30(45)42-20-34(37,38)31(46)47/h4-8,10-11,14-18,25H,9,12-13,19-20H2,1-3H3,(H,42,45)(H,43,48)(H,46,47).

What are the key properties of 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid?

3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 675.67 g/mol, XLogP of 8.76, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[4-(4-tert-butylcyclohexen-1-yl)-N-[[3-fluoro-5-(trifluoromethyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 23526554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).