1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride

C31H27ClF6N2O2 — CID 87304686

IUPAC1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride
SMILESO=C(NCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)c1ccc[n+](Cc2ccccc2)c1.[Cl-]
InChIInChI=1S/C31H26F6N2O2.ClH/c32-30(33,34)27-14-23(15-28(16-27)31(35,36)37)20-41-21-26(24-10-5-2-6-11-24)17-38-29(40)25-12-7-13-39(19-25)18-22-8-3-1-4-9-22;/h1-16,19,26H,17-18,20-21H2;1H
InChIKeyMKSBYERDISUDMM-UHFFFAOYSA-N
MW609.01 g/mol
LogP3.79
Rot. Bonds10

About 1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride

1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride (PubChem CID 87304686) has the molecular formula C31H27ClF6N2O2 and a molecular weight of 609.01 g/mol. Its IUPAC name is 1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride.

Molecular Properties

Compound Name1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride
PubChem CID87304686
Molecular FormulaC31H27ClF6N2O2
Molecular Weight609.01 g/mol
Exact Mass608.17
IUPAC Name1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride
SMILESO=C(NCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)c1ccc[n+](Cc2ccccc2)c1.[Cl-]
InChIInChI=1S/C31H26F6N2O2.ClH/c32-30(33,34)27-14-23(15-28(16-27)31(35,36)37)20-41-21-26(24-10-5-2-6-11-24)17-38-29(40)25-12-7-13-39(19-25)18-22-8-3-1-4-9-22;/h1-16,19,26H,17-18,20-21H2;1H
InChIKeyMKSBYERDISUDMM-UHFFFAOYSA-N
XLogP3.79
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.01
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide
CID 87304802
ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate
CID 87306026
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride
CID 87305278
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 86624059
[4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]phenyl]-tert-butylcarbamic acid
CID 89103512
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-2,6-dichloropyridine-3-carboxamide
CID 87306390
N-[3-[(3,5-difluorophenyl)methoxy]-2-phenylpropyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 67196995
[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid
CID 87304832
1-benzyl-N-[(1R,2R)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]cyclohexyl]pyridin-1-ium-3-carboxamide
CID 102074713
N-[(1-benzylpyridin-1-ium-4-yl)methyl]-3,5-bis(trifluoromethyl)benzamide bromide
CID 11678014
1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid
CID 87787011
methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate
CID 4041208

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride?
The IUPAC name of 1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride (CID 87304686) is 1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride.
What is the SMILES notation for 1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride?
The canonical SMILES for 1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride is O=C(NCC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1)c1ccc[n+](Cc2ccccc2)c1.[Cl-].
What is the InChIKey of 1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride?
The InChIKey is MKSBYERDISUDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6N2O2.ClH/c32-30(33,34)27-14-23(15-28(16-27)31(35,36)37)20-41-21-26(24-10-5-2-6-11-24)17-38-29(40)25-12-7-13-39(19-25)18-22-8-3-1-4-9-22;/h1-16,19,26H,17-18,20-21H2;1H.
What are the key properties of 1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride?
1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride has a molecular weight of 609.01 g/mol, XLogP of 3.79, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride is sourced from PubChem (CID 87304686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).