N-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

C22H28ClFN6O2 — CID 135332120

IUPACN-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CCC(F)CC3)CC2)n1
InChIInChI=1S/C22H28ClFN6O2/c1-16(31)25-21-6-9-30(26-21)22(32)29-12-10-27(11-13-29)15-17-2-3-18(23)14-20(17)28-7-4-19(24)5-8-28/h2-3,6,9,14,19H,4-5,7-8,10-13,15H2,1H3,(H,25,26,31)
InChIKeyFSKGSSPPXQEXEH-UHFFFAOYSA-N
MW462.96 g/mol
LogP3.22
Rot. Bonds4

About N-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

N-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 135332120) has the molecular formula C22H28ClFN6O2 and a molecular weight of 462.96 g/mol. Its IUPAC name is N-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
PubChem CID135332120
Molecular FormulaC22H28ClFN6O2
Molecular Weight462.96 g/mol
Exact Mass462.19
IUPAC NameN-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CCC(F)CC3)CC2)n1
InChIInChI=1S/C22H28ClFN6O2/c1-16(31)25-21-6-9-30(26-21)22(32)29-12-10-27(11-13-29)15-17-2-3-18(23)14-20(17)28-7-4-19(24)5-8-28/h2-3,6,9,14,19H,4-5,7-8,10-13,15H2,1H3,(H,25,26,31)
InChIKeyFSKGSSPPXQEXEH-UHFFFAOYSA-N
XLogP3.22
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[7-(4-Chlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 135843975
3-Anilino-1-[1-[(5-chloro-2-methylphenyl)carbamoyl]-3-(cyanomethyl)azetidin-3-yl]pyrazole-4-carboxamide
CID 89462654
US11149037, Example 11
CID 135387700
US11149037, Example 176
CID 142482998
US11149037, Example 139
CID 142483178
N-(5-chloro-2-methylphenyl)-2-(1,3,4-trimethyl-6-oxopyrazolo[5,4-b]pyridin-7-yl)acetamide
CID 16026191
N-(3-chloro-2-methylphenyl)-N'-(1-methyl-1H-pyrazol-3-yl)urea
CID 1295552
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 17512396
N-(3-chloro-4-fluorophenyl)-4-(4-methyl-7-oxopyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxamide
CID 53146866
4-(4-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 53146877
N-(3-fluoro-2-methylphenyl)-4-(4-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)tetrahydro-1(2H)-pyridinecarboxamide
CID 53146894
N-(3-Chloro-2-fluorophenyl)-4-{4-methyl-7-oxo-4H,7H-pyrazolo[1,5-A]pyrimidin-5-YL}piperidine-1-carboxamide
CID 53146899

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (CID 135332120) is N-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(C(=O)N2CCN(Cc3ccc(Cl)cc3N3CCC(F)CC3)CC2)n1.
What is the InChIKey of N-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is FSKGSSPPXQEXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN6O2/c1-16(31)25-21-6-9-30(26-21)22(32)29-12-10-27(11-13-29)15-17-2-3-18(23)14-20(17)28-7-4-19(24)5-8-28/h2-3,6,9,14,19H,4-5,7-8,10-13,15H2,1H3,(H,25,26,31).
What are the key properties of N-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 462.96 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[4-chloro-2-(4-fluoropiperidin-1-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 135332120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).