1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine

C28H20ClF7N2 — CID 58921540

IUPAC1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H20ClF7N2/c29-23-10-11-25(37-17-23)26(15-18-4-2-1-3-5-18,21-12-22(28(34,35)36)14-24(30)13-21)38-16-19-6-8-20(9-7-19)27(31,32)33/h1-14,17,38H,15-16H2
InChIKeyDHIUPWMJILHNCB-UHFFFAOYSA-N
MW552.92 g/mol
LogP8.19
Rot. Bonds7

About 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine

1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (PubChem CID 58921540) has the molecular formula C28H20ClF7N2 and a molecular weight of 552.92 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
PubChem CID58921540
Molecular FormulaC28H20ClF7N2
Molecular Weight552.92 g/mol
Exact Mass552.12
IUPAC Name1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C28H20ClF7N2/c29-23-10-11-25(37-17-23)26(15-18-4-2-1-3-5-18,21-12-22(28(34,35)36)14-24(30)13-21)38-16-19-6-8-20(9-7-19)27(31,32)33/h1-14,17,38H,15-16H2
InChIKeyDHIUPWMJILHNCB-UHFFFAOYSA-N
XLogP8.19
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.92
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58920685
1-(5-chloro-2-pyridinyl)-N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58921386
1-(5-chloro-2-pyridinyl)-N-[(2,4-dichlorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58920928
N-benzyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]-1-(5-methyl-2-pyridinyl)-2-phenylethanamine
CID 71195612
1-(5-chloro-2-pyridinyl)-N-[(1-ethylpyrazol-4-yl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
CID 58921243
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-2-methylpropan-1-amine
CID 58920848
(2S)-1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol
CID 58920354
methyl 3-[[[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]methyl]benzoate
CID 66934563
N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-phenylprop-2-yn-1-amine
CID 58920095
1-[[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]ethanol
CID 143474316
[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]urea
CID 162540699
1-[[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol
CID 58920291

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine (CID 58921540) is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
The InChIKey is DHIUPWMJILHNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF7N2/c29-23-10-11-25(37-17-23)26(15-18-4-2-1-3-5-18,21-12-22(28(34,35)36)14-24(30)13-21)38-16-19-6-8-20(9-7-19)27(31,32)33/h1-14,17,38H,15-16H2.
What are the key properties of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine?
1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine has a molecular weight of 552.92 g/mol, XLogP of 8.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 58921540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).