(3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide

C22H21F3N4O — CID 135274963

IUPAC(3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide
SMILESCn1nccc1-c1ccc(NC(=O)[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C22H21F3N4O/c1-29-21(7-9-27-29)14-3-5-20(19(25)11-14)28-22(30)16-12-26-8-6-15(16)13-2-4-17(23)18(24)10-13/h2-5,7,9-11,15-16,26H,6,8,12H2,1H3,(H,28,30)/t15-,16+/m0/s1
InChIKeyPSTIFWVOOKLBCS-JKSUJKDBSA-N
MW414.43 g/mol
LogP3.84
Rot. Bonds4

About (3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide

(3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide (PubChem CID 135274963) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is (3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide
PubChem CID135274963
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name(3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide
SMILESCn1nccc1-c1ccc(NC(=O)[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C22H21F3N4O/c1-29-21(7-9-27-29)14-3-5-20(19(25)11-14)28-22(30)16-12-26-8-6-15(16)13-2-4-17(23)18(24)10-13/h2-5,7,9-11,15-16,26H,6,8,12H2,1H3,(H,28,30)/t15-,16+/m0/s1
InChIKeyPSTIFWVOOKLBCS-JKSUJKDBSA-N
XLogP3.84
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
CID 155555262
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride
CID 164614857
N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 155545798
(3R)-N-(2-methylpyrazol-3-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 130748052
1-(2,4-difluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]urea
CID 67189201
(3R,4S)-N-(2-fluoro-4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917667
2-(3,4-difluorophenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)cyclopropane-1-carboxamide;hydrochloride
CID 120643730
N-[[2-fluoro-5-(2-methylpyrazol-3-yl)phenyl]methyl]cyclopropanamine
CID 63962452
2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
CID 63961568
methyl 2-fluoro-4-(2-methylpyrazol-3-yl)benzoate
CID 135274935
N-(2,4,5-trifluorophenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119708623
N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride
CID 155512930

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide (CID 135274963) is (3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide is Cn1nccc1-c1ccc(NC(=O)[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1.
What is the InChIKey of (3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide?
The InChIKey is PSTIFWVOOKLBCS-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-29-21(7-9-27-29)14-3-5-20(19(25)11-14)28-22(30)16-12-26-8-6-15(16)13-2-4-17(23)18(24)10-13/h2-5,7,9-11,15-16,26H,6,8,12H2,1H3,(H,28,30)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide?
(3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 135274963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).