N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide

C25H22F7N2O2+ — CID 87304802

IUPACN-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide
SMILESC[n+]1cccc(C(=O)NCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)c1
InChIInChI=1S/C25H21F7N2O2/c1-34-8-2-3-18(13-34)23(35)33-12-19(17-4-6-22(26)7-5-17)15-36-14-16-9-20(24(27,28)29)11-21(10-16)25(30,31)32/h2-11,13,19H,12,14-15H2,1H3/p+1
InChIKeyFMQAVDIGBCLQIA-UHFFFAOYSA-O
MW515.45 g/mol
LogP5.42
Rot. Bonds8

About N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide

N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide (PubChem CID 87304802) has the molecular formula C25H22F7N2O2+ and a molecular weight of 515.45 g/mol. Its IUPAC name is N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide
PubChem CID87304802
Molecular FormulaC25H22F7N2O2+
Molecular Weight515.45 g/mol
Exact Mass515.16
IUPAC NameN-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide
SMILESC[n+]1cccc(C(=O)NCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)c1
InChIInChI=1S/C25H21F7N2O2/c1-34-8-2-3-18(13-34)23(35)33-12-19(17-4-6-22(26)7-5-17)15-36-14-16-9-20(24(27,28)29)11-21(10-16)25(30,31)32/h2-11,13,19H,12,14-15H2,1H3/p+1
InChIKeyFMQAVDIGBCLQIA-UHFFFAOYSA-O
XLogP5.42
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.45
LogP ≤ 55.42
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

1-benzyl-N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]pyridin-1-ium-3-carboxamide chloride
CID 87304686
ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate
CID 87306026
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride
CID 87305491
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride
CID 87305278
[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]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 86624059
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide
CID 87305174
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-2,6-dichloropyridine-3-carboxamide
CID 87306390
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpiperidine-4-carboxamide
CID 87305620
1-[2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]amino]-2-oxoethyl]-2-ethylpiperidine-4-carboxylic acid
CID 87787011
N-[(2R)-2-(4-fluorophenyl)butyl]-4-methylbenzamide
CID 100829555
[3-[[3-[(4-fluorophenyl)methoxy]-2-phenylpropyl]amino]-3-oxopropyl]carbamic acid
CID 67200265

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide?
The IUPAC name of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide (CID 87304802) is N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide is C[n+]1cccc(C(=O)NCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)c1.
What is the InChIKey of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide?
The InChIKey is FMQAVDIGBCLQIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H21F7N2O2/c1-34-8-2-3-18(13-34)23(35)33-12-19(17-4-6-22(26)7-5-17)15-36-14-16-9-20(24(27,28)29)11-21(10-16)25(30,31)32/h2-11,13,19H,12,14-15H2,1H3/p+1.
What are the key properties of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide?
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide has a molecular weight of 515.45 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 87304802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).