1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid

C24H26F3NO4 — CID 123239957

IUPAC1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)c1ccc(CCCO)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H26F3NO4/c25-24(26,27)19-8-4-6-17(14-19)20-15-18(10-9-16(20)7-5-13-29)21(30)28-23(22(31)32)11-2-1-3-12-23/h4,6,8-10,14-15,29H,1-3,5,7,11-13H2,(H,28,30)(H,31,32)
InChIKeyUDBPMWAZZOOJNU-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.81
Rot. Bonds7

About 1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid

1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 123239957) has the molecular formula C24H26F3NO4 and a molecular weight of 449.47 g/mol. Its IUPAC name is 1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid
PubChem CID123239957
Molecular FormulaC24H26F3NO4
Molecular Weight449.47 g/mol
Exact Mass449.18
IUPAC Name1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCCCC1)c1ccc(CCCO)c(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C24H26F3NO4/c25-24(26,27)19-8-4-6-17(14-19)20-15-18(10-9-16(20)7-5-13-29)21(30)28-23(22(31)32)11-2-1-3-12-23/h4,6,8-10,14-15,29H,1-3,5,7,11-13H2,(H,28,30)(H,31,32)
InChIKeyUDBPMWAZZOOJNU-UHFFFAOYSA-N
XLogP4.81
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(trifluoromethyl)benzoyl]amino]cyclopentane-1-carboxylic acid
CID 43329574
N-[4-ethyl-1-(3-hydroxyoxiran-2-yl)cyclohexyl]-4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzamide
CID 123561447
1-[[4-(trifluoromethyl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 45427620
2-[[4-chloro-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroindene-2-carboxylic acid
CID 68553692
3-[4-methoxycarbonyl-2-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 67170979
1-[[4-(trifluoromethyl)benzoyl]amino]cyclopropane-1-carboxylic acid
CID 65451385
1-[[2-phenyl-5-(trifluoromethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylic acid
CID 86271032
1-[[3-(furan-3-yl)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 120512717
2-[2-[3-(trifluoromethyl)phenyl]phenyl]ethanol
CID 122476365
4-fluoro-3-[3-(trifluoromethyl)phenyl]benzoic acid
CID 52984137
3-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-ol
CID 170887677
1-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 45427860

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid (CID 123239957) is 1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid is O=C(NC1(C(=O)O)CCCCC1)c1ccc(CCCO)c(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is UDBPMWAZZOOJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO4/c25-24(26,27)19-8-4-6-17(14-19)20-15-18(10-9-16(20)7-5-13-29)21(30)28-23(22(31)32)11-2-1-3-12-23/h4,6,8-10,14-15,29H,1-3,5,7,11-13H2,(H,28,30)(H,31,32).
What are the key properties of 1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid?
1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 449.47 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-hydroxypropyl)-3-[3-(trifluoromethyl)phenyl]benzoyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 123239957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).