1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide

C21H28F2N4O3S — CID 60611469

IUPAC1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)Nc2c(C)cnn2Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C21H28F2N4O3S/c1-3-4-11-31(29,30)26-9-7-16(8-10-26)21(28)25-20-15(2)13-24-27(20)14-17-12-18(22)5-6-19(17)23/h5-6,12-13,16H,3-4,7-11,14H2,1-2H3,(H,25,28)
InChIKeyMSSIDPNFNPSENK-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.30
Rot. Bonds8

About 1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide

1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide (PubChem CID 60611469) has the molecular formula C21H28F2N4O3S and a molecular weight of 454.54 g/mol. Its IUPAC name is 1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide
PubChem CID60611469
Molecular FormulaC21H28F2N4O3S
Molecular Weight454.54 g/mol
Exact Mass454.19
IUPAC Name1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide
SMILESCCCCS(=O)(=O)N1CCC(C(=O)Nc2c(C)cnn2Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C21H28F2N4O3S/c1-3-4-11-31(29,30)26-9-7-16(8-10-26)21(28)25-20-15(2)13-24-27(20)14-17-12-18(22)5-6-19(17)23/h5-6,12-13,16H,3-4,7-11,14H2,1-2H3,(H,25,28)
InChIKeyMSSIDPNFNPSENK-UHFFFAOYSA-N
XLogP3.30
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide?
The IUPAC name of 1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide (CID 60611469) is 1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide is CCCCS(=O)(=O)N1CCC(C(=O)Nc2c(C)cnn2Cc2cc(F)ccc2F)CC1.
What is the InChIKey of 1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide?
The InChIKey is MSSIDPNFNPSENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2N4O3S/c1-3-4-11-31(29,30)26-9-7-16(8-10-26)21(28)25-20-15(2)13-24-27(20)14-17-12-18(22)5-6-19(17)23/h5-6,12-13,16H,3-4,7-11,14H2,1-2H3,(H,25,28).
What are the key properties of 1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide?
1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide has a molecular weight of 454.54 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyl-N-[1-[(2,5-difluorophenyl)methyl]-4-methylpyrazol-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 60611469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).