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

C22H21BrF2N4O — CID 155517930

IUPAC4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide
SMILESCn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H21BrF2N4O/c1-29-21(17(23)11-27-29)13-2-4-14(5-3-13)22(30)28-20-12-26-9-8-16(20)15-6-7-18(24)19(25)10-15/h2-7,10-11,16,20,26H,8-9,12H2,1H3,(H,28,30)/t16-,20+/m0/s1
InChIKeyJHGAJEAEEAFAJH-OXJNMPFZSA-N
MW475.34 g/mol
LogP4.00
Rot. Bonds4

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

4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide (PubChem CID 155517930) has the molecular formula C22H21BrF2N4O and a molecular weight of 475.34 g/mol. Its IUPAC name is 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide
PubChem CID155517930
Molecular FormulaC22H21BrF2N4O
Molecular Weight475.34 g/mol
Exact Mass474.09
IUPAC Name4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide
SMILESCn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H21BrF2N4O/c1-29-21(17(23)11-27-29)13-2-4-14(5-3-13)22(30)28-20-12-26-9-8-16(20)15-6-7-18(24)19(25)10-15/h2-7,10-11,16,20,26H,8-9,12H2,1H3,(H,28,30)/t16-,20+/m0/s1
InChIKeyJHGAJEAEEAFAJH-OXJNMPFZSA-N
XLogP4.00
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide?
The IUPAC name of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide (CID 155517930) is 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide.
What is the SMILES notation for 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide?
The canonical SMILES for 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide is Cn1ncc(Br)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide?
The InChIKey is JHGAJEAEEAFAJH-OXJNMPFZSA-N. The full InChI is InChI=1S/C22H21BrF2N4O/c1-29-21(17(23)11-27-29)13-2-4-14(5-3-13)22(30)28-20-12-26-9-8-16(20)15-6-7-18(24)19(25)10-15/h2-7,10-11,16,20,26H,8-9,12H2,1H3,(H,28,30)/t16-,20+/m0/s1.
What are the key properties of 4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide?
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide has a molecular weight of 475.34 g/mol, XLogP of 4.00, 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)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]benzamide is sourced from PubChem (CID 155517930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).