N-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide

C20H26ClFN4O — CID 25296803

IUPACN-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccnn1C1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H26ClFN4O/c1-14(2)11-20(27)24-19-5-8-23-26(19)17-6-9-25(10-7-17)13-15-3-4-16(22)12-18(15)21/h3-5,8,12,14,17H,6-7,9-11,13H2,1-2H3,(H,24,27)
InChIKeyOMKVLXMLTOGDHJ-UHFFFAOYSA-N
MW392.91 g/mol
LogP4.50
Rot. Bonds6

About N-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide

N-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide (PubChem CID 25296803) has the molecular formula C20H26ClFN4O and a molecular weight of 392.91 g/mol. Its IUPAC name is N-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
PubChem CID25296803
Molecular FormulaC20H26ClFN4O
Molecular Weight392.91 g/mol
Exact Mass392.18
IUPAC NameN-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccnn1C1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C20H26ClFN4O/c1-14(2)11-20(27)24-19-5-8-23-26(19)17-6-9-25(10-7-17)13-15-3-4-16(22)12-18(15)21/h3-5,8,12,14,17H,6-7,9-11,13H2,1-2H3,(H,24,27)
InChIKeyOMKVLXMLTOGDHJ-UHFFFAOYSA-N
XLogP4.50
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-5-[(4-fluorophenyl)methyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 154699442
2-(3-chloro-4-fluorophenyl)-N-(1-cyclohexyl-3-methyl-1H-pyrazol-5-yl)acetamide
CID 146014436
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(dimethylamino)phenyl]acetamide
CID 118560401
[7-(3-Chlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450037
[7-(2,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135450098
[7-(2,5-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135843788
[7-(4-Chlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135843975
N-{1-[1-(4-chlorobenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-4-phenylbutanamide
CID 24790157
N-[2-[1-(2-methylbenzyl)-4-piperidyl]pyrazol-3-yl]-4-phenyl-butyramide
CID 24790158
2-chloro-N-{1-[1-(3-pyridinylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}benzamide
CID 24790584
N-[1-(1-benzyl-4-piperidinyl)-1H-pyrazol-5-yl]-4-phenylbutanamide
CID 24790604
N-(1-{1-[(2E)-2-methyl-2-buten-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-phenylbutanamide
CID 24790768

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The IUPAC name of N-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide (CID 25296803) is N-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The canonical SMILES for N-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1ccnn1C1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of N-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
The InChIKey is OMKVLXMLTOGDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4O/c1-14(2)11-20(27)24-19-5-8-23-26(19)17-6-9-25(10-7-17)13-15-3-4-16(22)12-18(15)21/h3-5,8,12,14,17H,6-7,9-11,13H2,1-2H3,(H,24,27).
What are the key properties of N-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide?
N-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide has a molecular weight of 392.91 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]pyrazol-3-yl]-3-methylbutanamide is sourced from PubChem (CID 25296803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).