N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide

C31H34F2N4O5S — CID 66710697

IUPACN-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5cc(F)cc(F)c5)CC4)nc3)CC2)cc1
InChIInChI=1S/C31H34F2N4O5S/c1-43(40,41)28-5-3-26(4-6-28)42-27-10-14-37(15-11-27)31(39)22-2-7-29(34-19-22)30(38)35-25-8-12-36(13-9-25)20-21-16-23(32)18-24(33)17-21/h2-7,16-19,25,27H,8-15,20H2,1H3,(H,35,38)
InChIKeyZKEBDQJMFGPWQM-UHFFFAOYSA-N
MW612.70 g/mol
LogP3.84
Rot. Bonds8

About N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide

N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 66710697) has the molecular formula C31H34F2N4O5S and a molecular weight of 612.70 g/mol. Its IUPAC name is N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
PubChem CID66710697
Molecular FormulaC31H34F2N4O5S
Molecular Weight612.70 g/mol
Exact Mass612.22
IUPAC NameN-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5cc(F)cc(F)c5)CC4)nc3)CC2)cc1
InChIInChI=1S/C31H34F2N4O5S/c1-43(40,41)28-5-3-26(4-6-28)42-27-10-14-37(15-11-27)31(39)22-2-7-29(34-19-22)30(38)35-25-8-12-36(13-9-25)20-21-16-23(32)18-24(33)17-21/h2-7,16-19,25,27H,8-15,20H2,1H3,(H,35,38)
InChIKeyZKEBDQJMFGPWQM-UHFFFAOYSA-N
XLogP3.84
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.70
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide (CID 66710697) is N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide is CS(=O)(=O)c1ccc(OC2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5cc(F)cc(F)c5)CC4)nc3)CC2)cc1.
What is the InChIKey of N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is ZKEBDQJMFGPWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O5S/c1-43(40,41)28-5-3-26(4-6-28)42-27-10-14-37(15-11-27)31(39)22-2-7-29(34-19-22)30(38)35-25-8-12-36(13-9-25)20-21-16-23(32)18-24(33)17-21/h2-7,16-19,25,27H,8-15,20H2,1H3,(H,35,38).
What are the key properties of N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide?
N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 612.70 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-[4-(4-methylsulfonylphenoxy)piperidine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 66710697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).