N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide

C20H29F2NO3 — CID 143243544

IUPACN-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCOC(CCC[C@@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1)OC
InChIInChI=1S/C20H29F2NO3/c1-25-18(26-2)10-6-9-17(15-7-4-3-5-8-15)23-19(24)16-11-13-20(21,22)14-12-16/h3-5,7-8,16-18H,6,9-14H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeySMJHSJZKVAVDIM-QGZVFWFLSA-N
MW369.45 g/mol
LogP4.46
Rot. Bonds9

About N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide

N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 143243544) has the molecular formula C20H29F2NO3 and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide
PubChem CID143243544
Molecular FormulaC20H29F2NO3
Molecular Weight369.45 g/mol
Exact Mass369.21
IUPAC NameN-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide
SMILESCOC(CCC[C@@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1)OC
InChIInChI=1S/C20H29F2NO3/c1-25-18(26-2)10-6-9-17(15-7-4-3-5-8-15)23-19(24)16-11-13-20(21,22)14-12-16/h3-5,7-8,16-18H,6,9-14H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeySMJHSJZKVAVDIM-QGZVFWFLSA-N
XLogP4.46
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
CID 10131981
4,4-difluoro-N-[3-[(3-methyl-2-oxobutyl)amino]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 58969799
4-(1-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 120672295
N-[(1S)-3-(2',5'-dioxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827681
N-[(1S)-3-(2',4'-dioxo-1'-propan-2-ylspiro[8-azabicyclo[3.2.1]octane-3,5'-imidazolidine]-8-yl)-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 59827727
N-(2-bromo-1-phenylethyl)cyclopropanecarboxamide
CID 114311037
4,4-difluoro-N-[(1S)-3-[1'-(2-methoxyethyl)-3'-(2-methylpropyl)-2'-oxospiro[8-azabicyclo[3.2.1]octane-3,4'-imidazolidine]-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
CID 59827766
N-[(1S)-3-[3-(3,5-dimethyl-1,2,4-triazol-4-yl)-8-azatricyclo[3.2.1.01,4]octan-8-yl]-1-phenylpropyl]-4,4-difluorocyclohexane-1-carboxamide
CID 176954031
N-[(1S)-1-phenylbutyl]oxane-4-carboxamide
CID 95203312
N-(1,4-diphenylbutyl)piperidine-4-carboxamide
CID 119274203
N-(2-methoxy-1-phenylethyl)piperidine-4-carboxamide;hydrochloride
CID 119315129
N-(2-methoxy-1-phenylethyl)piperidine-4-carboxamide
CID 119315130

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide?
The IUPAC name of N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide (CID 143243544) is N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide.
What is the SMILES notation for N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide?
The canonical SMILES for N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide is COC(CCC[C@@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1)OC.
What is the InChIKey of N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide?
The InChIKey is SMJHSJZKVAVDIM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H29F2NO3/c1-25-18(26-2)10-6-9-17(15-7-4-3-5-8-15)23-19(24)16-11-13-20(21,22)14-12-16/h3-5,7-8,16-18H,6,9-14H2,1-2H3,(H,23,24)/t17-/m1/s1.
What are the key properties of N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide?
N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 4.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-5,5-dimethoxy-1-phenylpentyl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 143243544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).