N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide

C18H20Cl2F2N4O — CID 166199741

IUPACN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1C(F)F
InChIInChI=1S/C18H20Cl2F2N4O/c1-25-16(17(21)22)13(9-23-25)18(27)24-12-4-6-26(7-5-12)10-11-2-3-14(19)15(20)8-11/h2-3,8-9,12,17H,4-7,10H2,1H3,(H,24,27)
InChIKeyDASHPHUVNHRABW-UHFFFAOYSA-N
MW417.29 g/mol
LogP4.06
Rot. Bonds5

About N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide (PubChem CID 166199741) has the molecular formula C18H20Cl2F2N4O and a molecular weight of 417.29 g/mol. Its IUPAC name is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide
PubChem CID166199741
Molecular FormulaC18H20Cl2F2N4O
Molecular Weight417.29 g/mol
Exact Mass416.10
IUPAC NameN-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide
SMILESCn1ncc(C(=O)NC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1C(F)F
InChIInChI=1S/C18H20Cl2F2N4O/c1-25-16(17(21)22)13(9-23-25)18(27)24-12-4-6-26(7-5-12)10-11-2-3-14(19)15(20)8-11/h2-3,8-9,12,17H,4-7,10H2,1H3,(H,24,27)
InChIKeyDASHPHUVNHRABW-UHFFFAOYSA-N
XLogP4.06
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-fluoro-2-methylbenzamide
CID 10200703
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 10134420
1-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-N-(1-phenylethyl)benzene-1,2-dicarboxamide
CID 20794185
(2R)-2-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]propanamide;dihydrochloride
CID 119883495
2-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4,5-difluorobenzamide
CID 51239211
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-methoxyacetamide
CID 86993237
1-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]cyclopentane-1-carboxamide
CID 119883492
3-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]benzamide
CID 119883504
1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-(3-hydroxypropyl)urea
CID 136524530
1-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119883491
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-(1,5-dimethylpyrazol-4-yl)methanone
CID 19478074

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide (CID 166199741) is N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide is Cn1ncc(C(=O)NC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1C(F)F.
What is the InChIKey of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
The InChIKey is DASHPHUVNHRABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2F2N4O/c1-25-16(17(21)22)13(9-23-25)18(27)24-12-4-6-26(7-5-12)10-11-2-3-14(19)15(20)8-11/h2-3,8-9,12,17H,4-7,10H2,1H3,(H,24,27).
What are the key properties of N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide?
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide has a molecular weight of 417.29 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-5-(difluoromethyl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 166199741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).