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

C26H27F3N2O2 — CID 25017780

IUPACN-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H27F3N2O2/c1-24(33,26(27,28)29)19-9-7-18(8-10-19)23(32)31(21-11-12-21)22-13-15-25(17-30,16-14-22)20-5-3-2-4-6-20/h2-10,21-22,33H,11-16H2,1H3/t22?,24-,25?/m0/s1
InChIKeyOIXPMIDLWQZIEU-JYNIAERNSA-N
MW456.51 g/mol
LogP5.47
Rot. Bonds5

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

N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25017780) has the molecular formula C26H27F3N2O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25017780
Molecular FormulaC26H27F3N2O2
Molecular Weight456.51 g/mol
Exact Mass456.20
IUPAC NameN-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3ccccc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H27F3N2O2/c1-24(33,26(27,28)29)19-9-7-18(8-10-19)23(32)31(21-11-12-21)22-13-15-25(17-30,16-14-22)20-5-3-2-4-6-20/h2-10,21-22,33H,11-16H2,1H3/t22?,24-,25?/m0/s1
InChIKeyOIXPMIDLWQZIEU-JYNIAERNSA-N
XLogP5.47
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25017780) is N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-(4-cyano-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(C#N)(c3ccccc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is OIXPMIDLWQZIEU-JYNIAERNSA-N. The full InChI is InChI=1S/C26H27F3N2O2/c1-24(33,26(27,28)29)19-9-7-18(8-10-19)23(32)31(21-11-12-21)22-13-15-25(17-30,16-14-22)20-5-3-2-4-6-20/h2-10,21-22,33H,11-16H2,1H3/t22?,24-,25?/m0/s1.
What are the key properties of N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 456.51 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-4-phenylcyclohexyl)-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25017780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).