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

C26H29F4NO3 — CID 59030586

IUPACN-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ccccc3F)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H29F4NO3/c1-24(34,26(28,29)30)18-8-6-17(7-9-18)23(33)31(19-10-11-19)20-12-14-25(16-32,15-13-20)21-4-2-3-5-22(21)27/h2-9,19-20,32,34H,10-16H2,1H3/t20?,24-,25?/m0/s1
InChIKeyOQHNHSKIIIJQOC-SILAFFCESA-N
MW479.51 g/mol
LogP5.07
Rot. Bonds6

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

N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (PubChem CID 59030586) has the molecular formula C26H29F4NO3 and a molecular weight of 479.51 g/mol. Its IUPAC name is N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
PubChem CID59030586
Molecular FormulaC26H29F4NO3
Molecular Weight479.51 g/mol
Exact Mass479.21
IUPAC NameN-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide
SMILESC[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ccccc3F)CC2)cc1)C(F)(F)F
InChIInChI=1S/C26H29F4NO3/c1-24(34,26(28,29)30)18-8-6-17(7-9-18)23(33)31(19-10-11-19)20-12-14-25(16-32,15-13-20)21-4-2-3-5-22(21)27/h2-9,19-20,32,34H,10-16H2,1H3/t20?,24-,25?/m0/s1
InChIKeyOQHNHSKIIIJQOC-SILAFFCESA-N
XLogP5.07
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-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-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide (CID 59030586) is N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(CO)(c3ccccc3F)CC2)cc1)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
The InChIKey is OQHNHSKIIIJQOC-SILAFFCESA-N. The full InChI is InChI=1S/C26H29F4NO3/c1-24(34,26(28,29)30)18-8-6-17(7-9-18)23(33)31(19-10-11-19)20-12-14-25(16-32,15-13-20)21-4-2-3-5-22(21)27/h2-9,19-20,32,34H,10-16H2,1H3/t20?,24-,25?/m0/s1.
What are the key properties of N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide?
N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide has a molecular weight of 479.51 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[4-(2-fluorophenyl)-4-(hydroxymethyl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide is sourced from PubChem (CID 59030586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).