3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide

C22H22ClFN4O2 — CID 75528340

IUPAC3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CCC(NC(=O)c4ccc(F)c(Cl)c4)CC3)n[nH]2)cc1
InChIInChI=1S/C22H22ClFN4O2/c1-30-17-5-2-14(3-6-17)20-13-21(27-26-20)28-10-8-16(9-11-28)25-22(29)15-4-7-19(24)18(23)12-15/h2-7,12-13,16H,8-11H2,1H3,(H,25,29)(H,26,27)
InChIKeyPTCCVDJSKPHDOO-UHFFFAOYSA-N
MW428.90 g/mol
LogP4.28
Rot. Bonds5

About 3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide

3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide (PubChem CID 75528340) has the molecular formula C22H22ClFN4O2 and a molecular weight of 428.90 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
PubChem CID75528340
Molecular FormulaC22H22ClFN4O2
Molecular Weight428.90 g/mol
Exact Mass428.14
IUPAC Name3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
SMILESCOc1ccc(-c2cc(N3CCC(NC(=O)c4ccc(F)c(Cl)c4)CC3)n[nH]2)cc1
InChIInChI=1S/C22H22ClFN4O2/c1-30-17-5-2-14(3-6-17)20-13-21(27-26-20)28-10-8-16(9-11-28)25-22(29)15-4-7-19(24)18(23)12-15/h2-7,12-13,16H,8-11H2,1H3,(H,25,29)(H,26,27)
InChIKeyPTCCVDJSKPHDOO-UHFFFAOYSA-N
XLogP4.28
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741777
3-methoxy-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
CID 75528323
4-methoxy-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
CID 75528146
2-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
CID 75528307
N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]furan-3-carboxamide
CID 75528349
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide
CID 91888027
2-(4-chlorophenoxy)-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]propanamide
CID 91904764
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 91888020
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide
CID 99741527
4-bromo-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 91888184
3-methoxy-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
CID 75528481
4-methoxy-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 91914563

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide?
The IUPAC name of 3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide (CID 75528340) is 3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide is COc1ccc(-c2cc(N3CCC(NC(=O)c4ccc(F)c(Cl)c4)CC3)n[nH]2)cc1.
What is the InChIKey of 3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide?
The InChIKey is PTCCVDJSKPHDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN4O2/c1-30-17-5-2-14(3-6-17)20-13-21(27-26-20)28-10-8-16(9-11-28)25-22(29)15-4-7-19(24)18(23)12-15/h2-7,12-13,16H,8-11H2,1H3,(H,25,29)(H,26,27).
What are the key properties of 3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide?
3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide has a molecular weight of 428.90 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 75528340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).