N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide

C35H34F3N5O2 — CID 118250087

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3cnc4c(OC5CCN(c6ccc(C(F)(F)F)cc6)CC5)cccc4c3)CC2)cc1
InChIInChI=1S/C35H34F3N5O2/c36-35(37,38)28-8-10-30(11-9-28)43-18-14-31(15-19-43)45-32-3-1-2-26-20-27(22-40-33(26)32)34(44)41-29-12-16-42(17-13-29)23-25-6-4-24(21-39)5-7-25/h1-11,20,22,29,31H,12-19,23H2,(H,41,44)
InChIKeyDRROQFMQPKEJIP-UHFFFAOYSA-N
MW613.68 g/mol
LogP6.57
Rot. Bonds7

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide (PubChem CID 118250087) has the molecular formula C35H34F3N5O2 and a molecular weight of 613.68 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide
PubChem CID118250087
Molecular FormulaC35H34F3N5O2
Molecular Weight613.68 g/mol
Exact Mass613.27
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3cnc4c(OC5CCN(c6ccc(C(F)(F)F)cc6)CC5)cccc4c3)CC2)cc1
InChIInChI=1S/C35H34F3N5O2/c36-35(37,38)28-8-10-30(11-9-28)43-18-14-31(15-19-43)45-32-3-1-2-26-20-27(22-40-33(26)32)34(44)41-29-12-16-42(17-13-29)23-25-6-4-24(21-39)5-7-25/h1-11,20,22,29,31H,12-19,23H2,(H,41,44)
InChIKeyDRROQFMQPKEJIP-UHFFFAOYSA-N
XLogP6.57
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide (CID 118250087) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3cnc4c(OC5CCN(c6ccc(C(F)(F)F)cc6)CC5)cccc4c3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide?
The InChIKey is DRROQFMQPKEJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O2/c36-35(37,38)28-8-10-30(11-9-28)43-18-14-31(15-19-43)45-32-3-1-2-26-20-27(22-40-33(26)32)34(44)41-29-12-16-42(17-13-29)23-25-6-4-24(21-39)5-7-25/h1-11,20,22,29,31H,12-19,23H2,(H,41,44).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide has a molecular weight of 613.68 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-8-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide is sourced from PubChem (CID 118250087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).