N-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide

C27H32F3NO4 — CID 123561447

IUPACN-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCC1CCC(NC(=O)c2ccc(CCCO)c(-c3cccc(C(F)(F)F)c3)c2)(C2OC2O)CC1
InChIInChI=1S/C27H32F3NO4/c1-2-17-10-12-26(13-11-17,23-25(34)35-23)31-24(33)20-9-8-18(6-4-14-32)22(16-20)19-5-3-7-21(15-19)27(28,29)30/h3,5,7-9,15-17,23,25,32,34H,2,4,6,10-14H2,1H3,(H,31,33)
InChIKeyFBBQXCFXJBEDBN-UHFFFAOYSA-N
MW491.55 g/mol
LogP5.08
Rot. Bonds8

About N-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide

N-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 123561447) has the molecular formula C27H32F3NO4 and a molecular weight of 491.55 g/mol. Its IUPAC name is N-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID123561447
Molecular FormulaC27H32F3NO4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC NameN-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCC1CCC(NC(=O)c2ccc(CCCO)c(-c3cccc(C(F)(F)F)c3)c2)(C2OC2O)CC1
InChIInChI=1S/C27H32F3NO4/c1-2-17-10-12-26(13-11-17,23-25(34)35-23)31-24(33)20-9-8-18(6-4-14-32)22(16-20)19-5-3-7-21(15-19)27(28,29)30/h3,5,7-9,15-17,23,25,32,34H,2,4,6,10-14H2,1H3,(H,31,33)
InChIKeyFBBQXCFXJBEDBN-UHFFFAOYSA-N
XLogP5.08
TPSA82.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 123239957
3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 67170979
1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 65393505
2-[2-[3-(trifluoromethyl)phenyl]phenyl]ethanol
CID 122476365
2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 68553692
3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-ol
CID 170887677
4-chloro-N-[2-[4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-[3-(trifluoromethyl)phenyl]phenyl]ethyl]benzamide
CID 118705876
3-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]cyclopentan-1-ol
CID 65154101
3-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 18755618
N-[5-ethyl-3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 42687012
methyl 4-methyl-3-[3-(trifluoromethyl)phenyl]benzoate
CID 67169724
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137

Frequently Asked Questions

What is the IUPAC name of N-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide (CID 123561447) is N-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide is CCC1CCC(NC(=O)c2ccc(CCCO)c(-c3cccc(C(F)(F)F)c3)c2)(C2OC2O)CC1.
What is the InChIKey of N-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is FBBQXCFXJBEDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3NO4/c1-2-17-10-12-26(13-11-17,23-25(34)35-23)31-24(33)20-9-8-18(6-4-14-32)22(16-20)19-5-3-7-21(15-19)27(28,29)30/h3,5,7-9,15-17,23,25,32,34H,2,4,6,10-14H2,1H3,(H,31,33).
What are the key properties of N-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide?
N-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 491.55 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 123561447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).