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

C31H35ClF3N5O2 — CID 45484691

IUPAC5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)CC2)c(Cl)c1
InChIInChI=1S/C31H35ClF3N5O2/c32-28-20-24(30(41)36-12-19-42-27-4-2-1-3-5-27)21-37-29(28)40-17-15-39(16-18-40)26-10-13-38(14-11-26)22-23-6-8-25(9-7-23)31(33,34)35/h1-9,20-21,26H,10-19,22H2,(H,36,41)
InChIKeyJJRADQKVVICSCX-UHFFFAOYSA-N
MW602.10 g/mol
LogP5.35
Rot. Bonds9

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

5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 45484691) has the molecular formula C31H35ClF3N5O2 and a molecular weight of 602.10 g/mol. Its IUPAC name is 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
PubChem CID45484691
Molecular FormulaC31H35ClF3N5O2
Molecular Weight602.10 g/mol
Exact Mass601.24
IUPAC Name5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide
SMILESO=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)CC2)c(Cl)c1
InChIInChI=1S/C31H35ClF3N5O2/c32-28-20-24(30(41)36-12-19-42-27-4-2-1-3-5-27)21-37-29(28)40-17-15-39(16-18-40)26-10-13-38(14-11-26)22-23-6-8-25(9-7-23)31(33,34)35/h1-9,20-21,26H,10-19,22H2,(H,36,41)
InChIKeyJJRADQKVVICSCX-UHFFFAOYSA-N
XLogP5.35
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.10
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide (CID 45484691) is 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethyl)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-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is O=C(NCCOc1ccccc1)c1cnc(N2CCN(C3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)CC2)c(Cl)c1.
What is the InChIKey of 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is JJRADQKVVICSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35ClF3N5O2/c32-28-20-24(30(41)36-12-19-42-27-4-2-1-3-5-27)21-37-29(28)40-17-15-39(16-18-40)26-10-13-38(14-11-26)22-23-6-8-25(9-7-23)31(33,34)35/h1-9,20-21,26H,10-19,22H2,(H,36,41).
What are the key properties of 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide?
5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 602.10 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-phenoxyethyl)-6-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 45484691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).