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

C22H21BrClFN4O — CID 155567065

IUPAC4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide
SMILESCn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)cc1Cl
InChIInChI=1S/C22H21BrClFN4O/c1-29-21(18(23)11-27-29)17-6-5-14(10-19(17)24)22(30)28-20-12-26-8-7-16(20)13-3-2-4-15(25)9-13/h2-6,9-11,16,20,26H,7-8,12H2,1H3,(H,28,30)/t16-,20+/m0/s1
InChIKeyHAQCWNJBRYJILV-OXJNMPFZSA-N
MW491.79 g/mol
LogP4.52
Rot. Bonds4

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

4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide (PubChem CID 155567065) has the molecular formula C22H21BrClFN4O and a molecular weight of 491.79 g/mol. Its IUPAC name is 4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide
PubChem CID155567065
Molecular FormulaC22H21BrClFN4O
Molecular Weight491.79 g/mol
Exact Mass490.06
IUPAC Name4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide
SMILESCn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)cc1Cl
InChIInChI=1S/C22H21BrClFN4O/c1-29-21(18(23)11-27-29)17-6-5-14(10-19(17)24)22(30)28-20-12-26-8-7-16(20)13-3-2-4-15(25)9-13/h2-6,9-11,16,20,26H,7-8,12H2,1H3,(H,28,30)/t16-,20+/m0/s1
InChIKeyHAQCWNJBRYJILV-OXJNMPFZSA-N
XLogP4.52
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.79
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide?
The IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide (CID 155567065) is 4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide.
What is the SMILES notation for 4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide?
The canonical SMILES for 4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide is Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)cc1Cl.
What is the InChIKey of 4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide?
The InChIKey is HAQCWNJBRYJILV-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H21BrClFN4O/c1-29-21(18(23)11-27-29)17-6-5-14(10-19(17)24)22(30)28-20-12-26-8-7-16(20)13-3-2-4-15(25)9-13/h2-6,9-11,16,20,26H,7-8,12H2,1H3,(H,28,30)/t16-,20+/m0/s1.
What are the key properties of 4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide?
4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide has a molecular weight of 491.79 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide is sourced from PubChem (CID 155567065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).