6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide

C30H34FN5O4S — CID 66710800

IUPAC6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C30H34FN5O4S/c1-41(39,40)27-9-7-26(8-10-27)35-14-12-25(13-15-35)33-29(37)23-4-11-28(32-20-23)30(38)36-18-16-34(17-19-36)21-22-2-5-24(31)6-3-22/h2-11,20,25H,12-19,21H2,1H3,(H,33,37)
InChIKeyBOMYFXTYBRETRO-UHFFFAOYSA-N
MW579.70 g/mol
LogP2.98
Rot. Bonds7

About 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide

6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 66710800) has the molecular formula C30H34FN5O4S and a molecular weight of 579.70 g/mol. Its IUPAC name is 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide
PubChem CID66710800
Molecular FormulaC30H34FN5O4S
Molecular Weight579.70 g/mol
Exact Mass579.23
IUPAC Name6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(N2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C30H34FN5O4S/c1-41(39,40)27-9-7-26(8-10-27)35-14-12-25(13-15-35)33-29(37)23-4-11-28(32-20-23)30(38)36-18-16-34(17-19-36)21-22-2-5-24(31)6-3-22/h2-11,20,25H,12-19,21H2,1H3,(H,33,37)
InChIKeyBOMYFXTYBRETRO-UHFFFAOYSA-N
XLogP2.98
TPSA102.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide (CID 66710800) is 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide is CS(=O)(=O)c1ccc(N2CCC(NC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is BOMYFXTYBRETRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O4S/c1-41(39,40)27-9-7-26(8-10-27)35-14-12-25(13-15-35)33-29(37)23-4-11-28(32-20-23)30(38)36-18-16-34(17-19-36)21-22-2-5-24(31)6-3-22/h2-11,20,25H,12-19,21H2,1H3,(H,33,37).
What are the key properties of 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide?
6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 579.70 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66710800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).