4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide

C20H28ClF2N5O2 — CID 155263038

IUPAC4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCN(CC3CCN(C(=O)N(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C20H28ClF2N5O2/c1-24(2)19(29)17-4-3-16(13-18(17)21)26-11-9-25(10-12-26)14-15-5-7-27(8-6-15)20(30)28(22)23/h3-4,13,15H,5-12,14H2,1-2H3
InChIKeyMRIHAVUYYHGFKU-UHFFFAOYSA-N
MW443.93 g/mol
LogP3.07
Rot. Bonds4

About 4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide

4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide (PubChem CID 155263038) has the molecular formula C20H28ClF2N5O2 and a molecular weight of 443.93 g/mol. Its IUPAC name is 4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide
PubChem CID155263038
Molecular FormulaC20H28ClF2N5O2
Molecular Weight443.93 g/mol
Exact Mass443.19
IUPAC Name4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide
SMILESCN(C)C(=O)c1ccc(N2CCN(CC3CCN(C(=O)N(F)F)CC3)CC2)cc1Cl
InChIInChI=1S/C20H28ClF2N5O2/c1-24(2)19(29)17-4-3-16(13-18(17)21)26-11-9-25(10-12-26)14-15-5-7-27(8-6-15)20(30)28(22)23/h3-4,13,15H,5-12,14H2,1-2H3
InChIKeyMRIHAVUYYHGFKU-UHFFFAOYSA-N
XLogP3.07
TPSA50.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N,N-dimethyl-4-[4-[[1-(2-methyl-2-phenylpropanoyl)piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 129189006
2-chloro-N,N-dimethyl-4-[4-[[1-[(2R)-3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355297
2-chloro-4-[4-[1-(2-hydroxy-3-methyl-2-propan-2-ylbutanoyl)piperidin-4-yl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129145884
2-chloro-N,N-dimethyl-4-[4-[[1-[3,3,3-trifluoro-2-hydroxy-2-[3-(trifluoromethyl)phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 137355291
2-chloro-N,N-dimethyl-4-[4-[[1-[(2S)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]benzamide
CID 155250028
2-chloro-4-[4-[[1-[2-(3-chloro-5-methylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 155069744
2-chloro-N,N-dimethyl-4-[4-[1-[2-(trifluoromethyl)butanoyl]piperidin-4-yl]piperidin-1-yl]benzamide
CID 145309780
bromomethylcyclohexane;2-chloro-4-[4-(cyclohexylmethyl)piperazin-1-yl]-N,N-dimethylbenzamide;2-chloro-N,N-dimethyl-4-piperidin-1-ylbenzamide;2-chloro-N,N-dimethyl-4-[4-(piperidin-4-ylmethyl)piperazin-1-yl]benzamide;(2R)-2-hydroxy-2-phenylpropanoic acid
CID 161237346
4-[4-[[1-[2-amino-3,3,3-trifluoro-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide
CID 155069717
2-chloro-N,N-dimethyl-4-[4-(7,7,7-trifluoro-6-hydroxy-5-oxo-6-phenylheptyl)piperidin-1-yl]benzamide
CID 157130819
2-chloro-4-[4-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]methyl]piperidin-1-yl]-N,N-dimethylbenzamide
CID 129197256
4-[4-[[1-[2-(1-benzothiophen-3-yl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]methyl]piperidin-1-yl]-2-chloro-N,N-dimethylbenzamide
CID 155250017

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide?
The IUPAC name of 4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide (CID 155263038) is 4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide?
The canonical SMILES for 4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide is CN(C)C(=O)c1ccc(N2CCN(CC3CCN(C(=O)N(F)F)CC3)CC2)cc1Cl.
What is the InChIKey of 4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide?
The InChIKey is MRIHAVUYYHGFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClF2N5O2/c1-24(2)19(29)17-4-3-16(13-18(17)21)26-11-9-25(10-12-26)14-15-5-7-27(8-6-15)20(30)28(22)23/h3-4,13,15H,5-12,14H2,1-2H3.
What are the key properties of 4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide?
4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide has a molecular weight of 443.93 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-chloro-4-(dimethylcarbamoyl)phenyl]piperazin-1-yl]methyl]-N,N-difluoropiperidine-1-carboxamide is sourced from PubChem (CID 155263038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).