1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one

C27H27F2NO — CID 58267124

IUPAC1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
SMILESCc1cc(-c2ccc(CC(=O)CC3(c4ccccc4)CCC(F)(F)CC3)cc2)ccn1
InChIInChI=1S/C27H27F2NO/c1-20-17-23(11-16-30-20)22-9-7-21(8-10-22)18-25(31)19-26(24-5-3-2-4-6-24)12-14-27(28,29)15-13-26/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyNJYMIDSLPZEBDN-UHFFFAOYSA-N
MW419.52 g/mol
LogP6.71
Rot. Bonds6

About 1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one

1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one (PubChem CID 58267124) has the molecular formula C27H27F2NO and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one.

Molecular Properties

Compound Name1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
PubChem CID58267124
Molecular FormulaC27H27F2NO
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one
SMILESCc1cc(-c2ccc(CC(=O)CC3(c4ccccc4)CCC(F)(F)CC3)cc2)ccn1
InChIInChI=1S/C27H27F2NO/c1-20-17-23(11-16-30-20)22-9-7-21(8-10-22)18-25(31)19-26(24-5-3-2-4-6-24)12-14-27(28,29)15-13-26/h2-11,16-17H,12-15,18-19H2,1H3
InChIKeyNJYMIDSLPZEBDN-UHFFFAOYSA-N
XLogP6.71
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one with MolForge

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Related Compounds

(5S,10S,13S)-10,13-Dimethyl-17-pyridin-3-yl-1,2,4,5,6,7,8,9,10,11,12,13,14,15-tetradecahydro-cyclopenta[a]phenanthren-3-one
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(2R)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
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US10251893, Cpd 50
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N-(4-tert-butylphenyl)-4-(3-(trifluoromethyl)pyridin-2-yl)benzamide
CID 11654160
2-(3,5-bis(trifluoromethyl)phenyl)-N,2-dimethyl-N-(3-o-tolylpyridin-4-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The IUPAC name of 1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one (CID 58267124) is 1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one.
What is the SMILES notation for 1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The canonical SMILES for 1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one is Cc1cc(-c2ccc(CC(=O)CC3(c4ccccc4)CCC(F)(F)CC3)cc2)ccn1.
What is the InChIKey of 1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
The InChIKey is NJYMIDSLPZEBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO/c1-20-17-23(11-16-30-20)22-9-7-21(8-10-22)18-25(31)19-26(24-5-3-2-4-6-24)12-14-27(28,29)15-13-26/h2-11,16-17H,12-15,18-19H2,1H3.
What are the key properties of 1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one?
1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one has a molecular weight of 419.52 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoro-1-phenylcyclohexyl)-3-[4-(2-methyl-4-pyridinyl)phenyl]propan-2-one is sourced from PubChem (CID 58267124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).