1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide

C21H20ClF2N3O — CID 155946894

IUPAC1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
SMILESCC1(C(=O)NCc2cc(F)cc(F)c2)CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C21H20ClF2N3O/c1-21(20(28)26-13-14-8-17(23)11-18(24)9-14)4-6-27(7-5-21)19-3-2-16(22)10-15(19)12-25/h2-3,8-11H,4-7,13H2,1H3,(H,26,28)
InChIKeyNCPBSZBNBWWGNO-UHFFFAOYSA-N
MW403.86 g/mol
LogP4.41
Rot. Bonds4

About 1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide

1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide (PubChem CID 155946894) has the molecular formula C21H20ClF2N3O and a molecular weight of 403.86 g/mol. Its IUPAC name is 1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
PubChem CID155946894
Molecular FormulaC21H20ClF2N3O
Molecular Weight403.86 g/mol
Exact Mass403.13
IUPAC Name1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
SMILESCC1(C(=O)NCc2cc(F)cc(F)c2)CCN(c2ccc(Cl)cc2C#N)CC1
InChIInChI=1S/C21H20ClF2N3O/c1-21(20(28)26-13-14-8-17(23)11-18(24)9-14)4-6-27(7-5-21)19-3-2-16(22)10-15(19)12-25/h2-3,8-11H,4-7,13H2,1H3,(H,26,28)
InChIKeyNCPBSZBNBWWGNO-UHFFFAOYSA-N
XLogP4.41
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.86
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
The IUPAC name of 1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide (CID 155946894) is 1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide is CC1(C(=O)NCc2cc(F)cc(F)c2)CCN(c2ccc(Cl)cc2C#N)CC1.
What is the InChIKey of 1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
The InChIKey is NCPBSZBNBWWGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF2N3O/c1-21(20(28)26-13-14-8-17(23)11-18(24)9-14)4-6-27(7-5-21)19-3-2-16(22)10-15(19)12-25/h2-3,8-11H,4-7,13H2,1H3,(H,26,28).
What are the key properties of 1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide?
1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide has a molecular weight of 403.86 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-cyanophenyl)-N-[(3,5-difluorophenyl)methyl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 155946894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).