3-[[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid

C32H37F6N3O4 — CID 11949739

About 3-[[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid

3-[[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid (PubChem CID 11949739) has the molecular formula C32H37F6N3O4 and a molecular weight of 641.65 g/mol. Its IUPAC name is 3-[[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid
• PubChem CID: 11949739
• Molecular Formula: C32H37F6N3O4
• Molecular Weight: 641.65 g/mol
• Exact Mass: 641.27
• IUPAC Name: 3-[[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid
• SMILES: CC(C)(C)C1CCC(N(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1
• InChI: InChI=1S/C32H37F6N3O4/c1-30(2,3)20-6-8-24(9-7-20)41(29(45)40-23-16-21(31(33,34)35)15-22(17-23)32(36,37)38)26-11-5-18-14-19(4-10-25(18)26)28(44)39-13-12-27(42)43/h4,10,14-17,20,24,26H,5-9,11-13H2,1-3H3,(H,39,44)(H,40,45)(H,42,43)
• InChIKey: OPXLYXXPUMAKGR-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.65
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid (CID 11949739) is 3-[[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid is CC(C)(C)C1CCC(N(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C2CCc3cc(C(=O)NCCC(=O)O)ccc32)CC1.

What is the InChIKey of 3-[[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid?

The InChIKey is OPXLYXXPUMAKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F6N3O4/c1-30(2,3)20-6-8-24(9-7-20)41(29(45)40-23-16-21(31(33,34)35)15-22(17-23)32(36,37)38)26-11-5-18-14-19(4-10-25(18)26)28(44)39-13-12-27(42)43/h4,10,14-17,20,24,26H,5-9,11-13H2,1-3H3,(H,39,44)(H,40,45)(H,42,43).

What are the key properties of 3-[[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid?

3-[[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid has a molecular weight of 641.65 g/mol, XLogP of 8.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 11949739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).