N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride

C23H24ClF3N4O — CID 164614857

IUPACN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride
SMILESCCn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1.Cl
InChIInChI=1S/C23H23F3N4O.ClH/c1-2-30-22(8-10-28-30)15-3-5-17(19(25)12-15)23(31)29-21-13-27-9-7-16(21)14-4-6-18(24)20(26)11-14;/h3-6,8,10-12,16,21,27H,2,7,9,13H2,1H3,(H,29,31);1H/t16-,21+;/m0./s1
InChIKeyUSOWJIGJTLUZGC-SWSMCDPZSA-N
MW464.92 g/mol
LogP4.28
Rot. Bonds5

About N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride

N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride (PubChem CID 164614857) has the molecular formula C23H24ClF3N4O and a molecular weight of 464.92 g/mol. Its IUPAC name is N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride
PubChem CID164614857
Molecular FormulaC23H24ClF3N4O
Molecular Weight464.92 g/mol
Exact Mass464.16
IUPAC NameN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride
SMILESCCn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1.Cl
InChIInChI=1S/C23H23F3N4O.ClH/c1-2-30-22(8-10-28-30)15-3-5-17(19(25)12-15)23(31)29-21-13-27-9-7-16(21)14-4-6-18(24)20(26)11-14;/h3-6,8,10-12,16,21,27H,2,7,9,13H2,1H3,(H,29,31);1H/t16-,21+;/m0./s1
InChIKeyUSOWJIGJTLUZGC-SWSMCDPZSA-N
XLogP4.28
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.92
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[(3S,4S)-4-(3-fluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
CID 155555262
bis(N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide);2-hydroxybutanedioic acid
CID 146585985
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-chloro-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-3-yl]-2-fluorobenzamide;hydrochloride
CID 155558491
4-(4-bromo-1-methylpyrazol-5-yl)-N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2,5-difluorobenzamide;hydrochloride
CID 164624412
(3S,4R)-4-(3,4-difluorophenyl)-N-[2-fluoro-4-(2-methylpyrazol-3-yl)phenyl]piperidine-3-carboxamide
CID 135274963
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-3-ethyl-9-oxa-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
CID 169098707
N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)thiophene-2-carboxamide
CID 155545798
N-[4-(3,4-difluorophenyl)piperidin-3-yl]propane-1-sulfonamide;hydrochloride
CID 120724421
N-[(3S,4S)-4-(4-chlorophenyl)piperidin-3-yl]-5-(2-methylpyrazol-3-yl)thiophene-2-carboxamide;hydrochloride
CID 155512930
2-fluoro-4-(4-fluorophenyl)-N-(3-methylpiperidin-4-yl)benzamide
CID 120555140
N-[4-(3,4-difluorophenyl)piperidin-3-yl]-2-methylsulfonylethanesulfonamide;hydrochloride
CID 120724389

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride?
The IUPAC name of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride (CID 164614857) is N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride is CCn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)c(F)c1.Cl.
What is the InChIKey of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride?
The InChIKey is USOWJIGJTLUZGC-SWSMCDPZSA-N. The full InChI is InChI=1S/C23H23F3N4O.ClH/c1-2-30-22(8-10-28-30)15-3-5-17(19(25)12-15)23(31)29-21-13-27-9-7-16(21)14-4-6-18(24)20(26)11-14;/h3-6,8,10-12,16,21,27H,2,7,9,13H2,1H3,(H,29,31);1H/t16-,21+;/m0./s1.
What are the key properties of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride?
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride has a molecular weight of 464.92 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-ethylpyrazol-3-yl)-2-fluorobenzamide;hydrochloride is sourced from PubChem (CID 164614857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).