[4-[cyclopropyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]-1-phenylcyclohexyl]methyl carbamate

C27H31F3N2O4 — CID 75587228

About [4-[cyclopropyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]-1-phenylcyclohexyl]methyl carbamate

[4-[cyclopropyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]-1-phenylcyclohexyl]methyl carbamate (PubChem CID 75587228) has the molecular formula C27H31F3N2O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is [4-[cyclopropyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]-1-phenylcyclohexyl]methyl carbamate.

Molecular Properties

• Compound Name: [4-[cyclopropyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]-1-phenylcyclohexyl]methyl carbamate
• PubChem CID: 75587228
• Molecular Formula: C27H31F3N2O4
• Molecular Weight: 504.55 g/mol
• Exact Mass: 504.22
• IUPAC Name: [4-[cyclopropyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]-1-phenylcyclohexyl]methyl carbamate
• SMILES: CC(O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F
• InChI: InChI=1S/C27H31F3N2O4/c1-25(35,27(28,29)30)19-9-7-18(8-10-19)23(33)32(21-11-12-21)22-13-15-26(16-14-22,17-36-24(31)34)20-5-3-2-4-6-20/h2-10,21-22,35H,11-17H2,1H3,(H2,31,34)
• InChIKey: VFGFRIGGCSGPDL-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 92.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.55
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[cyclopropyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]-1-phenylcyclohexyl]methyl carbamate?

The IUPAC name of [4-[cyclopropyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]-1-phenylcyclohexyl]methyl carbamate (CID 75587228) is [4-[cyclopropyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]-1-phenylcyclohexyl]methyl carbamate.

What is the SMILES notation for [4-[cyclopropyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]-1-phenylcyclohexyl]methyl carbamate?

The canonical SMILES for [4-[cyclopropyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]-1-phenylcyclohexyl]methyl carbamate is CC(O)(c1ccc(C(=O)N(C2CC2)C2CCC(COC(N)=O)(c3ccccc3)CC2)cc1)C(F)(F)F.

What is the InChIKey of [4-[cyclopropyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]-1-phenylcyclohexyl]methyl carbamate?

The InChIKey is VFGFRIGGCSGPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O4/c1-25(35,27(28,29)30)19-9-7-18(8-10-19)23(33)32(21-11-12-21)22-13-15-26(16-14-22,17-36-24(31)34)20-5-3-2-4-6-20/h2-10,21-22,35H,11-17H2,1H3,(H2,31,34).

What are the key properties of [4-[cyclopropyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]-1-phenylcyclohexyl]methyl carbamate?

[4-[cyclopropyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]-1-phenylcyclohexyl]methyl carbamate has a molecular weight of 504.55 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[cyclopropyl-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)benzoyl]amino]-1-phenylcyclohexyl]methyl carbamate is sourced from PubChem (CID 75587228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).