N-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C28H31F3N2O2 — CID 53321228

IUPACN-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCC#N)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C28H31F3N2O2/c1-26(35,28(29,30)31)21-10-8-20(9-11-21)25(34)33(23-12-13-23)24-14-17-27(18-15-24,16-5-19-32)22-6-3-2-4-7-22/h2-4,6-11,23-24,35H,5,12-18H2,1H3/t24?,26-,27?/m0/s1
InChIKeyGBJFVLFWUDEZIA-UYYAODIZSA-N
MW484.56 g/mol
LogP6.25
Rot. Bonds7

About N-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 53321228) has the molecular formula C28H31F3N2O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID53321228
Molecular FormulaC28H31F3N2O2
Molecular Weight484.56 g/mol
Exact Mass484.23
IUPAC NameN-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCC#N)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C28H31F3N2O2/c1-26(35,28(29,30)31)21-10-8-20(9-11-21)25(34)33(23-12-13-23)24-14-17-27(18-15-24,16-5-19-32)22-6-3-2-4-7-22/h2-4,6-11,23-24,35H,5,12-18H2,1H3/t24?,26-,27?/m0/s1
InChIKeyGBJFVLFWUDEZIA-UYYAODIZSA-N
XLogP6.25
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 53321228) is N-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CCC#N)(c3ccccc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is GBJFVLFWUDEZIA-UYYAODIZSA-N. The full InChI is InChI=1S/C28H31F3N2O2/c1-26(35,28(29,30)31)21-10-8-20(9-11-21)25(34)33(23-12-13-23)24-14-17-27(18-15-24,16-5-19-32)22-6-3-2-4-7-22/h2-4,6-11,23-24,35H,5,12-18H2,1H3/t24?,26-,27?/m0/s1.
What are the key properties of N-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 484.56 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyanoethyl)-4-phenylcyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 53321228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).