5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

C31H35ClF3N5O3 — CID 59427501

IUPAC5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)CC2)c(Cl)c1
InChIInChI=1S/C31H35ClF3N5O3/c32-28-20-24(30(41)36-12-19-42-26-4-2-1-3-5-26)21-37-29(28)40-17-15-39(16-18-40)25-10-13-38(14-11-25)22-23-6-8-27(9-7-23)43-31(33,34)35/h1-9,20-21,25H,10-19,22H2,(H,36,41)
InChIKeyNAENPOYHMIHGBJ-UHFFFAOYSA-N
MW618.10 g/mol
LogP5.23
Rot. Bonds10

About 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide

5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 59427501) has the molecular formula C31H35ClF3N5O3 and a molecular weight of 618.10 g/mol. Its IUPAC name is 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID59427501
Molecular FormulaC31H35ClF3N5O3
Molecular Weight618.10 g/mol
Exact Mass617.24
IUPAC Name5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)CC2)c(Cl)c1
InChIInChI=1S/C31H35ClF3N5O3/c32-28-20-24(30(41)36-12-19-42-26-4-2-1-3-5-26)21-37-29(28)40-17-15-39(16-18-40)25-10-13-38(14-11-25)22-23-6-8-27(9-7-23)43-31(33,34)35/h1-9,20-21,25H,10-19,22H2,(H,36,41)
InChIKeyNAENPOYHMIHGBJ-UHFFFAOYSA-N
XLogP5.23
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.10
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 59427501) is 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(OC(F)(F)F)cc4)CC3)CC2)c(Cl)c1.
What is the InChIKey of 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is NAENPOYHMIHGBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF3N5O3/c32-28-20-24(30(41)36-12-19-42-26-4-2-1-3-5-26)21-37-29(28)40-17-15-39(16-18-40)25-10-13-38(14-11-25)22-23-6-8-27(9-7-23)43-31(33,34)35/h1-9,20-21,25H,10-19,22H2,(H,36,41).
What are the key properties of 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 618.10 g/mol, XLogP of 5.23, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 59427501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).