N-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide

C17H17F2NO3 — CID 139328053

IUPACN-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C17H17F2NO3/c18-17(19)7-5-11(6-8-17)10-20-16(22)15-9-13(21)12-3-1-2-4-14(12)23-15/h1-4,9,11H,5-8,10H2,(H,20,22)
InChIKeyVVECQROJAKRNEH-UHFFFAOYSA-N
MW321.32 g/mol
LogP3.35
Rot. Bonds3

About N-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide

N-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide (PubChem CID 139328053) has the molecular formula C17H17F2NO3 and a molecular weight of 321.32 g/mol. Its IUPAC name is N-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide
PubChem CID139328053
Molecular FormulaC17H17F2NO3
Molecular Weight321.32 g/mol
Exact Mass321.12
IUPAC NameN-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cc(=O)c2ccccc2o1
InChIInChI=1S/C17H17F2NO3/c18-17(19)7-5-11(6-8-17)10-20-16(22)15-9-13(21)12-3-1-2-4-14(12)23-15/h1-4,9,11H,5-8,10H2,(H,20,22)
InChIKeyVVECQROJAKRNEH-UHFFFAOYSA-N
XLogP3.35
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(4-oxochromene-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449223
N-(2-aminoethyl)-4-oxochromene-2-carboxamide
CID 54880765
N-(cyclohexylmethyl)-7-fluoro-4-oxochromene-2-carboxamide
CID 86227185
N'-(cyclopropanecarbonyl)-4-oxochromene-2-carbohydrazide
CID 47102362
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-4-oxochromene-2-carboxamide
CID 71788780
N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-4-oxochromene-2-carboxamide
CID 95379433
N-(2-cyclopropyl-2-hydroxypropyl)-4-oxochromene-2-carboxamide
CID 90499300
N-(cyclohexylmethyl)-6-methyl-4-oxochromene-2-carboxamide
CID 139328086
4-oxo-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]chromene-2-carboxamide
CID 49215023
N-butyl-4-oxochromene-2-carboxamide
CID 11253603
4-oxo-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]chromene-2-carboxamide
CID 104955209
2-methyl-3-[(4-oxochromene-2-carbonyl)amino]propanoic acid
CID 62675118

Frequently Asked Questions

What is the IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide?
The IUPAC name of N-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide (CID 139328053) is N-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for N-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for N-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide is O=C(NCC1CCC(F)(F)CC1)c1cc(=O)c2ccccc2o1.
What is the InChIKey of N-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide?
The InChIKey is VVECQROJAKRNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO3/c18-17(19)7-5-11(6-8-17)10-20-16(22)15-9-13(21)12-3-1-2-4-14(12)23-15/h1-4,9,11H,5-8,10H2,(H,20,22).
What are the key properties of N-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide?
N-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide has a molecular weight of 321.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-difluorocyclohexyl)methyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 139328053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).