(2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide

C20H22F2N2O — CID 93076835

IUPAC(2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
SMILESCc1ccc([C@H]2CCCCCN2C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C20H22F2N2O/c1-14-6-8-15(9-7-14)19-5-3-2-4-12-24(19)20(25)23-18-11-10-16(21)13-17(18)22/h6-11,13,19H,2-5,12H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyVLBVIIVOQUSDMK-LJQANCHMSA-N
MW344.41 g/mol
LogP5.42
Rot. Bonds2

About (2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide

(2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide (PubChem CID 93076835) has the molecular formula C20H22F2N2O and a molecular weight of 344.41 g/mol. Its IUPAC name is (2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
PubChem CID93076835
Molecular FormulaC20H22F2N2O
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name(2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
SMILESCc1ccc([C@H]2CCCCCN2C(=O)Nc2ccc(F)cc2F)cc1
InChIInChI=1S/C20H22F2N2O/c1-14-6-8-15(9-7-14)19-5-3-2-4-12-24(19)20(25)23-18-11-10-16(21)13-17(18)22/h6-11,13,19H,2-5,12H2,1H3,(H,23,25)/t19-/m1/s1
InChIKeyVLBVIIVOQUSDMK-LJQANCHMSA-N
XLogP5.42
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.41
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 94080873
N-(2,4-difluorophenyl)-2-(4-ethoxyphenyl)pyrrolidine-1-carboxamide
CID 51223443
(2R)-N-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51856636
(2S)-N-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 94078516
(2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076709
N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 53096340
(2R)-N-(2-chlorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076743
(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076857
methyl (2R)-1-[(2,4-difluorophenyl)carbamoyl]piperidine-2-carboxylate
CID 115536165
N-(2,4-difluorophenyl)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-1-carboxamide
CID 53009661
(2R)-N-(2-fluoro-4-methylphenyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 97343589
N-(2-cyano-4-fluorophenyl)-2-pyridin-4-ylazepane-1-carboxamide
CID 78896587

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The IUPAC name of (2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide (CID 93076835) is (2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for (2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for (2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide is Cc1ccc([C@H]2CCCCCN2C(=O)Nc2ccc(F)cc2F)cc1.
What is the InChIKey of (2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The InChIKey is VLBVIIVOQUSDMK-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22F2N2O/c1-14-6-8-15(9-7-14)19-5-3-2-4-12-24(19)20(25)23-18-11-10-16(21)13-17(18)22/h6-11,13,19H,2-5,12H2,1H3,(H,23,25)/t19-/m1/s1.
What are the key properties of (2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
(2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide has a molecular weight of 344.41 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 93076835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).