N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide

C17H20F2N4O3S — CID 40500869

IUPACN-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H20F2N4O3S/c1-10-16(11(2)22-21-10)27(25,26)23-7-5-12(6-8-23)17(24)20-13-3-4-14(18)15(19)9-13/h3-4,9,12H,5-8H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyAIDYZYUJMFXOFA-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.34
Rot. Bonds4

About N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide

N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide (PubChem CID 40500869) has the molecular formula C17H20F2N4O3S and a molecular weight of 398.44 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
PubChem CID40500869
Molecular FormulaC17H20F2N4O3S
Molecular Weight398.44 g/mol
Exact Mass398.12
IUPAC NameN-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide
SMILESCc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H20F2N4O3S/c1-10-16(11(2)22-21-10)27(25,26)23-7-5-12(6-8-23)17(24)20-13-3-4-14(18)15(19)9-13/h3-4,9,12H,5-8H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyAIDYZYUJMFXOFA-UHFFFAOYSA-N
XLogP2.34
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide (CID 40500869) is N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide is Cc1n[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccc(F)c(F)c2)CC1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is AIDYZYUJMFXOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N4O3S/c1-10-16(11(2)22-21-10)27(25,26)23-7-5-12(6-8-23)17(24)20-13-3-4-14(18)15(19)9-13/h3-4,9,12H,5-8H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide?
N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 398.44 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 40500869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).