1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone

C24H24F3NO — CID 158932013

IUPAC1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone
SMILESC#CCN(Cc1ccc(F)cc1)c1ccc(CC(=O)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C24H24F3NO/c1-2-15-28(17-19-3-7-21(25)8-4-19)22-9-5-18(6-10-22)16-23(29)20-11-13-24(26,27)14-12-20/h1,3-10,20H,11-17H2
InChIKeyKRZWUHMMADEUTN-UHFFFAOYSA-N
MW399.46 g/mol
LogP5.40
Rot. Bonds7

About 1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone

1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone (PubChem CID 158932013) has the molecular formula C24H24F3NO and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone
PubChem CID158932013
Molecular FormulaC24H24F3NO
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone
SMILESC#CCN(Cc1ccc(F)cc1)c1ccc(CC(=O)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C24H24F3NO/c1-2-15-28(17-19-3-7-21(25)8-4-19)22-9-5-18(6-10-22)16-23(29)20-11-13-24(26,27)14-12-20/h1,3-10,20H,11-17H2
InChIKeyKRZWUHMMADEUTN-UHFFFAOYSA-N
XLogP5.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.46
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]acetate
CID 157257178
methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(methoxycarbonylamino)phenyl]carbamate
CID 71558371
N-(cyclopropylmethyl)-2-(4-fluorophenyl)-N-prop-2-ynylacetamide
CID 113330077
1-(4,4-difluorocyclohexyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376737
potassium;hydride;methane;bis(methyl 2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]acetate);potassiopotassium;hydrochloride
CID 159590551
tert-butyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2,6-dimethylphenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 126705684
propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate
CID 155560988
2-(2,6-dichlorophenyl)-1-(4,4-difluorocyclohexyl)ethanone
CID 105086176
N-(1-cyanocyclopentyl)-2-[(4-fluorophenyl)methyl-prop-2-ynylamino]acetamide
CID 51097262
1-(3,3-difluorocyclopentyl)-2-(3,5-difluorophenyl)ethanone
CID 114215622
N-[(4-fluorophenyl)methyl]-2-(1-hydroxycyclohexyl)-N-prop-2-ynylacetamide
CID 111332009
N-[(4-fluorophenyl)methyl]-N-prop-2-ynylpyridine-4-carboxamide
CID 52780863

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone (CID 158932013) is 1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone is C#CCN(Cc1ccc(F)cc1)c1ccc(CC(=O)C2CCC(F)(F)CC2)cc1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone?
The InChIKey is KRZWUHMMADEUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO/c1-2-15-28(17-19-3-7-21(25)8-4-19)22-9-5-18(6-10-22)16-23(29)20-11-13-24(26,27)14-12-20/h1,3-10,20H,11-17H2.
What are the key properties of 1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone?
1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone has a molecular weight of 399.46 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-2-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]ethanone is sourced from PubChem (CID 158932013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).