N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid

C29H29F3N4O4S — CID 172720944

IUPACN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cn1ccc(-c2ccc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)c(F)c2)n1
InChIInChI=1S/C22H21F3N4O.C7H8O3S/c1-29-9-7-20(28-29)14-2-4-16(18(24)11-14)22(30)27-21-12-26-8-6-15(21)13-3-5-17(23)19(25)10-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,7,9-11,15,21,26H,6,8,12H2,1H3,(H,27,30);2-5H,1H3,(H,8,9,10)/t15-,21+;/m0./s1
InChIKeyGMUSKDMTSIEMLY-QWABXWKJSA-N
MW586.64 g/mol
LogP4.62
Rot. Bonds5

About N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid

N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid (PubChem CID 172720944) has the molecular formula C29H29F3N4O4S and a molecular weight of 586.64 g/mol. Its IUPAC name is N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound NameN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid
PubChem CID172720944
Molecular FormulaC29H29F3N4O4S
Molecular Weight586.64 g/mol
Exact Mass586.19
IUPAC NameN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.Cn1ccc(-c2ccc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)c(F)c2)n1
InChIInChI=1S/C22H21F3N4O.C7H8O3S/c1-29-9-7-20(28-29)14-2-4-16(18(24)11-14)22(30)27-21-12-26-8-6-15(21)13-3-5-17(23)19(25)10-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,7,9-11,15,21,26H,6,8,12H2,1H3,(H,27,30);2-5H,1H3,(H,8,9,10)/t15-,21+;/m0./s1
InChIKeyGMUSKDMTSIEMLY-QWABXWKJSA-N
XLogP4.62
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid?
The IUPAC name of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid (CID 172720944) is N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid?
The canonical SMILES for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.Cn1ccc(-c2ccc(C(=O)N[C@@H]3CNCC[C@H]3c3ccc(F)c(F)c3)c(F)c2)n1.
What is the InChIKey of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid?
The InChIKey is GMUSKDMTSIEMLY-QWABXWKJSA-N. The full InChI is InChI=1S/C22H21F3N4O.C7H8O3S/c1-29-9-7-20(28-29)14-2-4-16(18(24)11-14)22(30)27-21-12-26-8-6-15(21)13-3-5-17(23)19(25)10-13;1-6-2-4-7(5-3-6)11(8,9)10/h2-5,7,9-11,15,21,26H,6,8,12H2,1H3,(H,27,30);2-5H,1H3,(H,8,9,10)/t15-,21+;/m0./s1.
What are the key properties of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid?
N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid has a molecular weight of 586.64 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-2-fluoro-4-(1-methylpyrazol-3-yl)benzamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 172720944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).