N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide

C31H31F3N6O2 — CID 53476411

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C31H31F3N6O2/c32-31(33,34)25-6-8-27(9-7-25)39-15-17-40(18-16-39)30(42)24-5-10-28(36-20-24)29(41)37-26-11-13-38(14-12-26)21-23-3-1-22(19-35)2-4-23/h1-10,20,26H,11-18,21H2,(H,37,41)
InChIKeyZRFMAUMUQYAFKO-UHFFFAOYSA-N
MW576.62 g/mol
LogP4.33
Rot. Bonds6

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 53476411) has the molecular formula C31H31F3N6O2 and a molecular weight of 576.62 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide
PubChem CID53476411
Molecular FormulaC31H31F3N6O2
Molecular Weight576.62 g/mol
Exact Mass576.25
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C31H31F3N6O2/c32-31(33,34)25-6-8-27(9-7-25)39-15-17-40(18-16-39)30(42)24-5-10-28(36-20-24)29(41)37-26-11-13-38(14-12-26)21-23-3-1-22(19-35)2-4-23/h1-10,20,26H,11-18,21H2,(H,37,41)
InChIKeyZRFMAUMUQYAFKO-UHFFFAOYSA-N
XLogP4.33
TPSA92.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.62
LogP ≤ 54.33
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]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide (CID 53476411) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3ccc(C(=O)N4CCN(c5ccc(C(F)(F)F)cc5)CC4)cn3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is ZRFMAUMUQYAFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O2/c32-31(33,34)25-6-8-27(9-7-25)39-15-17-40(18-16-39)30(42)24-5-10-28(36-20-24)29(41)37-26-11-13-38(14-12-26)21-23-3-1-22(19-35)2-4-23/h1-10,20,26H,11-18,21H2,(H,37,41).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 576.62 g/mol, XLogP of 4.33, 6 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]-5-[4-[4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 53476411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).