4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide

C22H22ClFN4O — CID 118408899

IUPAC4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide
SMILESCn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C22H22ClFN4O/c1-28-21(19(23)12-26-28)14-5-7-15(8-6-14)22(29)27-20-13-25-10-9-18(20)16-3-2-4-17(24)11-16/h2-8,11-12,18,20,25H,9-10,13H2,1H3,(H,27,29)/t18-,20+/m0/s1
InChIKeyXQSLHAGRTWRCMI-AZUAARDMSA-N
MW412.90 g/mol
LogP3.76
Rot. Bonds4

About 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide

4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide (PubChem CID 118408899) has the molecular formula C22H22ClFN4O and a molecular weight of 412.90 g/mol. Its IUPAC name is 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide
PubChem CID118408899
Molecular FormulaC22H22ClFN4O
Molecular Weight412.90 g/mol
Exact Mass412.15
IUPAC Name4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide
SMILESCn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C22H22ClFN4O/c1-28-21(19(23)12-26-28)14-5-7-15(8-6-14)22(29)27-20-13-25-10-9-18(20)16-3-2-4-17(24)11-16/h2-8,11-12,18,20,25H,9-10,13H2,1H3,(H,27,29)/t18-,20+/m0/s1
InChIKeyXQSLHAGRTWRCMI-AZUAARDMSA-N
XLogP3.76
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-Chloro-4-Fluorobenzyl)-4-[(3,5-Dimethyl-1h-Pyrazol-1-Yl)methyl]benzamide
CID 91820715
CID 155557232
CID 155557232
hCB1 Inhibitor, 2{6,1,1}
CID 11475910
4-phenyl-N-[4-[propyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)amino]butyl]benzamide
CID 52937776
N-[4-[(3-chloro-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl)-propylamino]butyl]-4-phenylbenzamide
CID 52937777
4-phenyl-N-[4-[propyl-[(5S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]amino]butyl]benzamide
CID 52937876
5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide;hydrochloride
CID 155511113
4-[(4-chloro-1H-pyrazol-1-yl)methyl]-N-(2-fluoro-5-methylphenyl)benzamide
CID 892256
4-[(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-fluorophenyl)benzamide
CID 1303969
4-chloro-1-ethyl-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 2941510
2-(4-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl)-1-(4-fluorophenyl)ethanone
CID 24810867
2-[4-(4-Chloro-1-ethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24812467

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide?
The IUPAC name of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide (CID 118408899) is 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide.
What is the SMILES notation for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide?
The canonical SMILES for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide is Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)cc1.
What is the InChIKey of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide?
The InChIKey is XQSLHAGRTWRCMI-AZUAARDMSA-N. The full InChI is InChI=1S/C22H22ClFN4O/c1-28-21(19(23)12-26-28)14-5-7-15(8-6-14)22(29)27-20-13-25-10-9-18(20)16-3-2-4-17(24)11-16/h2-8,11-12,18,20,25H,9-10,13H2,1H3,(H,27,29)/t18-,20+/m0/s1.
What are the key properties of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide?
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide has a molecular weight of 412.90 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide is sourced from PubChem (CID 118408899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).