N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

C24H25F3N2O2S — CID 25017782

IUPACN-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3cccs3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H25F3N2O2S/c1-22(31,24(25,26)27)17-6-4-16(5-7-17)21(30)29(18-8-9-18)19-10-12-23(15-28,13-11-19)20-3-2-14-32-20/h2-7,14,18-19,31H,8-13H2,1H3/t19?,22-,23?/m0/s1
InChIKeyOJZJXGALDRAJCN-UTCTYZAISA-N
MW462.54 g/mol
LogP5.53
Rot. Bonds5

About N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25017782) has the molecular formula C24H25F3N2O2S and a molecular weight of 462.54 g/mol. Its IUPAC name is N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25017782
Molecular FormulaC24H25F3N2O2S
Molecular Weight462.54 g/mol
Exact Mass462.16
IUPAC NameN-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3cccs3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C24H25F3N2O2S/c1-22(31,24(25,26)27)17-6-4-16(5-7-17)21(30)29(18-8-9-18)19-10-12-23(15-28,13-11-19)20-3-2-14-32-20/h2-7,14,18-19,31H,8-13H2,1H3/t19?,22-,23?/m0/s1
InChIKeyOJZJXGALDRAJCN-UTCTYZAISA-N
XLogP5.53
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25017782) is N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3cccs3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is OJZJXGALDRAJCN-UTCTYZAISA-N. The full InChI is InChI=1S/C24H25F3N2O2S/c1-22(31,24(25,26)27)17-6-4-16(5-7-17)21(30)29(18-8-9-18)19-10-12-23(15-28,13-11-19)20-3-2-14-32-20/h2-7,14,18-19,31H,8-13H2,1H3/t19?,22-,23?/m0/s1.
What are the key properties of N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 462.54 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-4-thiophen-2-ylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25017782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).