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

C32H35FN4O5S — CID 66710713

IUPACN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C32H35FN4O5S/c1-43(41,42)28-9-4-23(5-10-28)30(38)24-12-18-37(19-13-24)32(40)29-11-6-25(20-34-29)31(39)35-27-14-16-36(17-15-27)21-22-2-7-26(33)8-3-22/h2-11,20,24,27H,12-19,21H2,1H3,(H,35,39)
InChIKeyCJXMSWGFOSLNON-UHFFFAOYSA-N
MW606.72 g/mol
LogP3.75
Rot. Bonds8

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

N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710713) has the molecular formula C32H35FN4O5S and a molecular weight of 606.72 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID66710713
Molecular FormulaC32H35FN4O5S
Molecular Weight606.72 g/mol
Exact Mass606.23
IUPAC NameN-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C32H35FN4O5S/c1-43(41,42)28-9-4-23(5-10-28)30(38)24-12-18-37(19-13-24)32(40)29-11-6-25(20-34-29)31(39)35-27-14-16-36(17-15-27)21-22-2-7-26(33)8-3-22/h2-11,20,24,27H,12-19,21H2,1H3,(H,35,39)
InChIKeyCJXMSWGFOSLNON-UHFFFAOYSA-N
XLogP3.75
TPSA116.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710713) is N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is CS(=O)(=O)c1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is CJXMSWGFOSLNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O5S/c1-43(41,42)28-9-4-23(5-10-28)30(38)24-12-18-37(19-13-24)32(40)29-11-6-25(20-34-29)31(39)35-27-14-16-36(17-15-27)21-22-2-7-26(33)8-3-22/h2-11,20,24,27H,12-19,21H2,1H3,(H,35,39).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 606.72 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-6-[4-(4-methylsulfonylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).