3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide

C22H23FN4O — CID 99740769

IUPAC3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCCN(c3cc(-c4ccccc4)[nH]n3)C2)cc1F
InChIInChI=1S/C22H23FN4O/c1-15-9-10-17(12-19(15)23)22(28)24-18-8-5-11-27(14-18)21-13-20(25-26-21)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18H,5,8,11,14H2,1H3,(H,24,28)(H,25,26)/t18-/m0/s1
InChIKeyNFQTWBNUHQKBQS-SFHVURJKSA-N
MW378.45 g/mol
LogP3.92
Rot. Bonds4

About 3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide

3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide (PubChem CID 99740769) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
PubChem CID99740769
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide
SMILESCc1ccc(C(=O)N[C@H]2CCCN(c3cc(-c4ccccc4)[nH]n3)C2)cc1F
InChIInChI=1S/C22H23FN4O/c1-15-9-10-17(12-19(15)23)22(28)24-18-8-5-11-27(14-18)21-13-20(25-26-21)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18H,5,8,11,14H2,1H3,(H,24,28)(H,25,26)/t18-/m0/s1
InChIKeyNFQTWBNUHQKBQS-SFHVURJKSA-N
XLogP3.92
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide (CID 99740769) is 3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide is Cc1ccc(C(=O)N[C@H]2CCCN(c3cc(-c4ccccc4)[nH]n3)C2)cc1F.
What is the InChIKey of 3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
The InChIKey is NFQTWBNUHQKBQS-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-15-9-10-17(12-19(15)23)22(28)24-18-8-5-11-27(14-18)21-13-20(25-26-21)16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13,18H,5,8,11,14H2,1H3,(H,24,28)(H,25,26)/t18-/m0/s1.
What are the key properties of 3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide?
3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide has a molecular weight of 378.45 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-N-[(3S)-1-(5-phenyl-1H-pyrazol-3-yl)piperidin-3-yl]benzamide is sourced from PubChem (CID 99740769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).