N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide

C30H34ClF3N4O3 — CID 11261838

IUPACN-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1C(=O)NCCC(C)N1CCC(C(Oc2cccc(Cl)n2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H34ClF3N4O3/c1-19-12-18-38(40)21(3)27(19)29(39)35-15-11-20(2)37-16-13-23(14-17-37)28(41-26-6-4-5-25(31)36-26)22-7-9-24(10-8-22)30(32,33)34/h4-10,12,18,20,23,28H,11,13-17H2,1-3H3,(H,35,39)
InChIKeyXWJJXKOXOVOWDD-UHFFFAOYSA-N
MW591.07 g/mol
LogP6.04
Rot. Bonds9

About N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide

N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 11261838) has the molecular formula C30H34ClF3N4O3 and a molecular weight of 591.07 g/mol. Its IUPAC name is N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID11261838
Molecular FormulaC30H34ClF3N4O3
Molecular Weight591.07 g/mol
Exact Mass590.23
IUPAC NameN-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1C(=O)NCCC(C)N1CCC(C(Oc2cccc(Cl)n2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H34ClF3N4O3/c1-19-12-18-38(40)21(3)27(19)29(39)35-15-11-20(2)37-16-13-23(14-17-37)28(41-26-6-4-5-25(31)36-26)22-7-9-24(10-8-22)30(32,33)34/h4-10,12,18,20,23,28H,11,13-17H2,1-3H3,(H,35,39)
InChIKeyXWJJXKOXOVOWDD-UHFFFAOYSA-N
XLogP6.04
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.07
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide (CID 11261838) is N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide is Cc1cc[n+]([O-])c(C)c1C(=O)NCCC(C)N1CCC(C(Oc2cccc(Cl)n2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is XWJJXKOXOVOWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF3N4O3/c1-19-12-18-38(40)21(3)27(19)29(39)35-15-11-20(2)37-16-13-23(14-17-37)28(41-26-6-4-5-25(31)36-26)22-7-9-24(10-8-22)30(32,33)34/h4-10,12,18,20,23,28H,11,13-17H2,1-3H3,(H,35,39).
What are the key properties of N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide?
N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 591.07 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(6-chloro-2-pyridinyl)oxy-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]butyl]-2,4-dimethyl-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 11261838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).