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

C25H21F7N2O2 — CID 87305174

IUPACN-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide
SMILESCN(CC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1)C(=O)c1ccncc1
InChIInChI=1S/C25H21F7N2O2/c1-34(23(35)18-6-8-33-9-7-18)13-19(17-2-4-22(26)5-3-17)15-36-14-16-10-20(24(27,28)29)12-21(11-16)25(30,31)32/h2-12,19H,13-15H2,1H3
InChIKeyXWUKJFNGYNLJBS-UHFFFAOYSA-N
MW514.44 g/mol
LogP6.33
Rot. Bonds8

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

N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide (PubChem CID 87305174) has the molecular formula C25H21F7N2O2 and a molecular weight of 514.44 g/mol. Its IUPAC name is N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide
PubChem CID87305174
Molecular FormulaC25H21F7N2O2
Molecular Weight514.44 g/mol
Exact Mass514.15
IUPAC NameN-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide
SMILESCN(CC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1)C(=O)c1ccncc1
InChIInChI=1S/C25H21F7N2O2/c1-34(23(35)18-6-8-33-9-7-18)13-19(17-2-4-22(26)5-3-17)15-36-14-16-10-20(24(27,28)29)12-21(11-16)25(30,31)32/h2-12,19H,13-15H2,1H3
InChIKeyXWUKJFNGYNLJBS-UHFFFAOYSA-N
XLogP6.33
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.44
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpiperidine-4-carboxamide
CID 87305620
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-1-methylpyridin-1-ium-3-carboxamide
CID 87304802
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)-N-methylpropan-1-amine;hydrochloride
CID 87305491
[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-phenylcarbamic acid
CID 87304832
3-bromo-N-[2-(4-fluorophenyl)-4-iodobutyl]-N-methyl-5-(trifluoromethyl)benzamide
CID 143430793
(2S)-2-(4-fluorophenyl)-N-methylpent-4-en-1-amine;N-[(2S)-2-(4-fluorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 161114173
N-[(2S)-2-(4-fluorophenyl)-4-oxobutyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 174876495
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]-4-(diethylamino)benzamide;hydrochloride
CID 87305278
ethyl 4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]benzoate
CID 87306026
[4-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-phenylpropyl]carbamoyl]phenyl]-tert-butylcarbamic acid
CID 89103512
(3S)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(3,4-dichlorophenyl)butan-1-ol
CID 18392753
N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 56976945

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide?
The IUPAC name of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide (CID 87305174) is N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide.
What is the SMILES notation for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide?
The canonical SMILES for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide is CN(CC(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(F)cc1)C(=O)c1ccncc1.
What is the InChIKey of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide?
The InChIKey is XWUKJFNGYNLJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F7N2O2/c1-34(23(35)18-6-8-33-9-7-18)13-19(17-2-4-22(26)5-3-17)15-36-14-16-10-20(24(27,28)29)12-21(11-16)25(30,31)32/h2-12,19H,13-15H2,1H3.
What are the key properties of N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide?
N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide has a molecular weight of 514.44 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-(4-fluorophenyl)propyl]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 87305174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).