[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid

C27H28F7N3O3 — CID 87644628

About [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid

[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid (PubChem CID 87644628) has the molecular formula C27H28F7N3O3 and a molecular weight of 575.53 g/mol. Its IUPAC name is [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid
• PubChem CID: 87644628
• Molecular Formula: C27H28F7N3O3
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.20
• IUPAC Name: [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid
• SMILES: C=CC[C@]1(NC(=O)O)CCN(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1
• InChI: InChI=1S/C27H28F7N3O3/c1-4-7-25(35-23(38)39)8-9-37(22(14-25)21-6-5-20(28)10-16(21)2)24(40)36(3)15-17-11-18(26(29,30)31)13-19(12-17)27(32,33)34/h4-6,10-13,22,35H,1,7-9,14-15H2,2-3H3,(H,38,39)/t22-,25+/m1/s1
• InChIKey: UGPRYVZXLWNAOP-RDGATRHJSA-N
• XLogP: 7.14
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid?

The IUPAC name of [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid (CID 87644628) is [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid.

What is the SMILES notation for [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid?

The canonical SMILES for [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid is C=CC[C@]1(NC(=O)O)CCN(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2C)C1.

What is the InChIKey of [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid?

The InChIKey is UGPRYVZXLWNAOP-RDGATRHJSA-N. The full InChI is InChI=1S/C27H28F7N3O3/c1-4-7-25(35-23(38)39)8-9-37(22(14-25)21-6-5-20(28)10-16(21)2)24(40)36(3)15-17-11-18(26(29,30)31)13-19(12-17)27(32,33)34/h4-6,10-13,22,35H,1,7-9,14-15H2,2-3H3,(H,38,39)/t22-,25+/m1/s1.

What are the key properties of [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid?

[(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid has a molecular weight of 575.53 g/mol, XLogP of 7.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidin-4-yl]carbamic acid is sourced from PubChem (CID 87644628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).