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

C36H40F3N5O4 — CID 66710384

IUPAC6-[4-(4-pyrrolidin-1-ylbenzoyl)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(C(=O)c3ccc(N4CCCC4)cc3)CC2)nc1
InChIInChI=1S/C36H40F3N5O4/c37-36(38,39)48-31-10-3-25(4-11-31)24-42-19-15-29(16-20-42)41-34(46)28-7-12-32(40-23-28)35(47)44-21-13-27(14-22-44)33(45)26-5-8-30(9-6-26)43-17-1-2-18-43/h3-12,23,27,29H,1-2,13-22,24H2,(H,41,46)
InChIKeyCYFFRIPWULCMAW-UHFFFAOYSA-N
MW663.74 g/mol
LogP5.71
Rot. Bonds9

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

6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide (PubChem CID 66710384) has the molecular formula C36H40F3N5O4 and a molecular weight of 663.74 g/mol. Its IUPAC name is 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide
PubChem CID66710384
Molecular FormulaC36H40F3N5O4
Molecular Weight663.74 g/mol
Exact Mass663.30
IUPAC Name6-[4-(4-pyrrolidin-1-ylbenzoyl)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(C(=O)c3ccc(N4CCCC4)cc3)CC2)nc1
InChIInChI=1S/C36H40F3N5O4/c37-36(38,39)48-31-10-3-25(4-11-31)24-42-19-15-29(16-20-42)41-34(46)28-7-12-32(40-23-28)35(47)44-21-13-27(14-22-44)33(45)26-5-8-30(9-6-26)43-17-1-2-18-43/h3-12,23,27,29H,1-2,13-22,24H2,(H,41,46)
InChIKeyCYFFRIPWULCMAW-UHFFFAOYSA-N
XLogP5.71
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.74
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide (CID 66710384) is 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[4-(4-pyrrolidin-1-ylbenzoyl)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(C(=O)c3ccc(N4CCCC4)cc3)CC2)nc1.
What is the InChIKey of 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is CYFFRIPWULCMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40F3N5O4/c37-36(38,39)48-31-10-3-25(4-11-31)24-42-19-15-29(16-20-42)41-34(46)28-7-12-32(40-23-28)35(47)44-21-13-27(14-22-44)33(45)26-5-8-30(9-6-26)43-17-1-2-18-43/h3-12,23,27,29H,1-2,13-22,24H2,(H,41,46).
What are the key properties of 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide?
6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 663.74 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-pyrrolidin-1-ylbenzoyl)piperidine-1-carbonyl]-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 66710384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).