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

C22H22F2N4O — CID 118408862

IUPACN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
SMILESCn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H22F2N4O/c1-28-21(9-11-26-28)14-2-4-15(5-3-14)22(29)27-20-13-25-10-8-17(20)16-6-7-18(23)19(24)12-16/h2-7,9,11-12,17,20,25H,8,10,13H2,1H3,(H,27,29)/t17-,20+/m0/s1
InChIKeyWTDXONBSQHCAGP-FXAWDEMLSA-N
MW396.44 g/mol
LogP3.24
Rot. Bonds4

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

N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide (PubChem CID 118408862) has the molecular formula C22H22F2N4O and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
PubChem CID118408862
Molecular FormulaC22H22F2N4O
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC NameN-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide
SMILESCn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C22H22F2N4O/c1-28-21(9-11-26-28)14-2-4-15(5-3-14)22(29)27-20-13-25-10-8-17(20)16-6-7-18(23)19(24)12-16/h2-7,9,11-12,17,20,25H,8,10,13H2,1H3,(H,27,29)/t17-,20+/m0/s1
InChIKeyWTDXONBSQHCAGP-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

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide?
The IUPAC name of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide (CID 118408862) is N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide?
The canonical SMILES for N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide is Cn1nccc1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(F)c(F)c2)cc1.
What is the InChIKey of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide?
The InChIKey is WTDXONBSQHCAGP-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H22F2N4O/c1-28-21(9-11-26-28)14-2-4-15(5-3-14)22(29)27-20-13-25-10-8-17(20)16-6-7-18(23)19(24)12-16/h2-7,9,11-12,17,20,25H,8,10,13H2,1H3,(H,27,29)/t17-,20+/m0/s1.
What are the key properties of N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide?
N-[(3S,4S)-4-(3,4-difluorophenyl)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 N-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]-4-(2-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 118408862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).