4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide

C21H26F3NO — CID 121123985

IUPAC4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCC#Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H26F3NO/c1-2-3-7-16-11-13-18(14-12-16)20(26)25-15-6-9-17-8-4-5-10-19(17)21(22,23)24/h4-5,8,10,16,18H,2-3,7,11-15H2,1H3,(H,25,26)
InChIKeyXODKPCDAZVGIGY-UHFFFAOYSA-N
MW365.44 g/mol
LogP5.17
Rot. Bonds5

About 4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide

4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide (PubChem CID 121123985) has the molecular formula C21H26F3NO and a molecular weight of 365.44 g/mol. Its IUPAC name is 4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide
PubChem CID121123985
Molecular FormulaC21H26F3NO
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NCC#Cc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C21H26F3NO/c1-2-3-7-16-11-13-18(14-12-16)20(26)25-15-6-9-17-8-4-5-10-19(17)21(22,23)24/h4-5,8,10,16,18H,2-3,7,11-15H2,1H3,(H,25,26)
InChIKeyXODKPCDAZVGIGY-UHFFFAOYSA-N
XLogP5.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclobutanecarboxamide
CID 90550872
N-(2-amino-2-methylpropyl)-4-butylcyclohexane-1-carboxamide
CID 81482758
N-(2-aminophenyl)-4-butylcyclohexane-1-carboxamide;hydrochloride
CID 91659324
N-ethyl-3-[2-(trifluoromethyl)phenyl]prop-2-yn-1-amine
CID 114497826
N-(2-amino-2-methylpropyl)-4-butylcyclohexane-1-carboxamide;hydrochloride
CID 119629586
N-(3-phenylprop-2-ynyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 17459265
4-(trifluoromethoxy)-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 121123998
N-(1H-benzimidazol-2-yl)-4-butylcyclohexane-1-carboxamide
CID 110493118
4-butylcyclohexane-1-carbohydrazide
CID 2063620
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]-3-phenylpropanoic acid
CID 14233114
N-[(3-aminocyclobutyl)methyl]-4-butylcyclohexane-1-carboxamide
CID 66004520
4-butyl-N-[3-(furan-2-yl)-3-hydroxypropyl]cyclohexane-1-carboxamide
CID 90523741

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide (CID 121123985) is 4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide is CCCCC1CCC(C(=O)NCC#Cc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide?
The InChIKey is XODKPCDAZVGIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3NO/c1-2-3-7-16-11-13-18(14-12-16)20(26)25-15-6-9-17-8-4-5-10-19(17)21(22,23)24/h4-5,8,10,16,18H,2-3,7,11-15H2,1H3,(H,25,26).
What are the key properties of 4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide?
4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide has a molecular weight of 365.44 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[3-[2-(trifluoromethyl)phenyl]prop-2-ynyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 121123985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).