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

C22H23Cl2FN4O — CID 155548161

IUPAC4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride
SMILESCl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C22H22ClFN4O.ClH/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);1H/t18-,20+;/m0./s1
InChIKeyVIQVHAXCPDNVHZ-VKLKMBQZSA-N
MW449.36 g/mol
LogP4.18
Rot. Bonds4

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

4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride (PubChem CID 155548161) has the molecular formula C22H23Cl2FN4O and a molecular weight of 449.36 g/mol. Its IUPAC name is 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride
PubChem CID155548161
Molecular FormulaC22H23Cl2FN4O
Molecular Weight449.36 g/mol
Exact Mass448.12
IUPAC Name4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride
SMILESCl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C22H22ClFN4O.ClH/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);1H/t18-,20+;/m0./s1
InChIKeyVIQVHAXCPDNVHZ-VKLKMBQZSA-N
XLogP4.18
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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;hydrochloride?
The IUPAC name of 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride (CID 155548161) is 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride.
What is the SMILES notation for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride?
The canonical SMILES for 4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride is Cl.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;hydrochloride?
The InChIKey is VIQVHAXCPDNVHZ-VKLKMBQZSA-N. The full InChI is InChI=1S/C22H22ClFN4O.ClH/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);1H/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;hydrochloride?
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride has a molecular weight of 449.36 g/mol, XLogP of 4.18, 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;hydrochloride is sourced from PubChem (CID 155548161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).