2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide

C22H22F2N4O — CID 155555262

IUPAC2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
SMILESCn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)c(F)c1
InChIInChI=1S/C22H22F2N4O/c1-28-21(8-10-26-28)15-5-6-18(19(24)12-15)22(29)27-20-13-25-9-7-17(20)14-3-2-4-16(23)11-14/h2-6,8,10-12,17,20,25H,7,9,13H2,1H3,(H,27,29)/t17-,20+/m0/s1
InChIKeyNJKBGNKUMUYCIB-FXAWDEMLSA-N
MW396.44 g/mol
LogP3.24
Rot. Bonds4

About 2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide

2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide (PubChem CID 155555262) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
PubChem CID155555262
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
SMILESCn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)c(F)c1
InChIInChI=1S/C22H22F2N4O/c1-28-21(8-10-26-28)15-5-6-18(19(24)12-15)22(29)27-20-13-25-9-7-17(20)14-3-2-4-16(23)11-14/h2-6,8,10-12,17,20,25H,7,9,13H2,1H3,(H,27,29)/t17-,20+/m0/s1
InChIKeyNJKBGNKUMUYCIB-FXAWDEMLSA-N
XLogP3.24
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride
CID 164614857
5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
CID 155534728
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide;hydrochloride
CID 155548161
tert-butyl (3S,4S)-3-amino-4-(2,4-difluorophenyl)piperidine-1-carboxylate;N-[(3S,4S)-4-(2,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(2-methylpyrazol-3-yl)benzamide;2-fluoro-4-(2-methylpyrazol-3-yl)benzoic acid
CID 158621013
N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 155545798
4-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]-2-fluorobenzamide;hydrochloride
CID 155558491
N-[4-(3-fluorophenyl)piperidin-3-yl]-2-methylprop-2-enamide
CID 165440649
(3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide
CID 135274963
4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]pyridine-2-carboxamide
CID 118408901
5-(4-ethenyl-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]thiophene-2-carboxamide
CID 118408875
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid
CID 172720944
4-(4-bromo-1-methylpyrazol-5-yl)-3-chloro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]benzamide
CID 155567065

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide?
The IUPAC name of 2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide (CID 155555262) is 2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide is Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2cccc(F)c2)c(F)c1.
What is the InChIKey of 2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide?
The InChIKey is NJKBGNKUMUYCIB-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-28-21(8-10-26-28)15-5-6-18(19(24)12-15)22(29)27-20-13-25-9-7-17(20)14-3-2-4-16(23)11-14/h2-6,8,10-12,17,20,25H,7,9,13H2,1H3,(H,27,29)/t17-,20+/m0/s1.
What are the key properties of 2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide?
2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide has a molecular weight of 396.44 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 155555262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).