6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide

C34H37F3N4O6S — CID 66710535

IUPAC6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)c1ccc(C(=O)N2CCC(Oc3ccc(S(=O)(=O)C4CC4)cc3)CC2)nc1
InChIInChI=1S/C34H37F3N4O6S/c35-34(36,37)47-28-4-1-23(2-5-28)22-40-17-13-25(14-18-40)39-32(42)24-3-12-31(38-21-24)33(43)41-19-15-27(16-20-41)46-26-6-8-29(9-7-26)48(44,45)30-10-11-30/h1-9,12,21,25,27,30H,10-11,13-20,22H2,(H,39,42)
InChIKeyLOCVLBUUUHGTAV-UHFFFAOYSA-N
MW686.75 g/mol
LogP4.99
Rot. Bonds10

About 6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide

6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 66710535) has the molecular formula C34H37F3N4O6S and a molecular weight of 686.75 g/mol. Its IUPAC name is 6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID66710535
Molecular FormulaC34H37F3N4O6S
Molecular Weight686.75 g/mol
Exact Mass686.24
IUPAC Name6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)c1ccc(C(=O)N2CCC(Oc3ccc(S(=O)(=O)C4CC4)cc3)CC2)nc1
InChIInChI=1S/C34H37F3N4O6S/c35-34(36,37)47-28-4-1-23(2-5-28)22-40-17-13-25(14-18-40)39-32(42)24-3-12-31(38-21-24)33(43)41-19-15-27(16-20-41)46-26-6-8-29(9-7-26)48(44,45)30-10-11-30/h1-9,12,21,25,27,30H,10-11,13-20,22H2,(H,39,42)
InChIKeyLOCVLBUUUHGTAV-UHFFFAOYSA-N
XLogP4.99
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.75
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide (CID 66710535) is 6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide is O=C(NC1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)c1ccc(C(=O)N2CCC(Oc3ccc(S(=O)(=O)C4CC4)cc3)CC2)nc1.
What is the InChIKey of 6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is LOCVLBUUUHGTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N4O6S/c35-34(36,37)47-28-4-1-23(2-5-28)22-40-17-13-25(14-18-40)39-32(42)24-3-12-31(38-21-24)33(43)41-19-15-27(16-20-41)46-26-6-8-29(9-7-26)48(44,45)30-10-11-30/h1-9,12,21,25,27,30H,10-11,13-20,22H2,(H,39,42).
What are the key properties of 6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 686.75 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-cyclopropylsulfonylphenoxy)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66710535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).