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

C26H26F4N2O2 — CID 25018786

IUPACN-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H26F4N2O2/c1-24(34,26(28,29)30)18-4-2-17(3-5-18)23(33)32(21-10-11-21)22-12-14-25(16-31,15-13-22)19-6-8-20(27)9-7-19/h2-9,21-22,34H,10-15H2,1H3/t22?,24-,25?/m0/s1
InChIKeyDDXYWMGFJXXYFK-JYNIAERNSA-N
MW474.50 g/mol
LogP5.60
Rot. Bonds5

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

N-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 25018786) has the molecular formula C26H26F4N2O2 and a molecular weight of 474.50 g/mol. Its IUPAC name is N-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID25018786
Molecular FormulaC26H26F4N2O2
Molecular Weight474.50 g/mol
Exact Mass474.19
IUPAC NameN-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(C#N)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H26F4N2O2/c1-24(34,26(28,29)30)18-4-2-17(3-5-18)23(33)32(21-10-11-21)22-12-14-25(16-31,15-13-22)19-6-8-20(27)9-7-19/h2-9,21-22,34H,10-15H2,1H3/t22?,24-,25?/m0/s1
InChIKeyDDXYWMGFJXXYFK-JYNIAERNSA-N
XLogP5.60
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.50
LogP ≤ 55.60
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-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 25018786) is N-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-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)(c3ccc(F)cc3)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is DDXYWMGFJXXYFK-JYNIAERNSA-N. The full InChI is InChI=1S/C26H26F4N2O2/c1-24(34,26(28,29)30)18-4-2-17(3-5-18)23(33)32(21-10-11-21)22-12-14-25(16-31,15-13-22)19-6-8-20(27)9-7-19/h2-9,21-22,34H,10-15H2,1H3/t22?,24-,25?/m0/s1.
What are the key properties of N-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-[4-cyano-4-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 474.50 g/mol, XLogP of 5.60, 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-(4-fluorophenyl)cyclohexyl]-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 25018786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).