N-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline

C22H17ClF6N2 — CID 164673569

IUPACN-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NC[C@@H](Cc2ccccn2)c2cccc(Cl)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF6N2/c23-18-5-3-4-14(8-18)15(9-19-6-1-2-7-30-19)13-31-20-11-16(21(24,25)26)10-17(12-20)22(27,28)29/h1-8,10-12,15,31H,9,13H2/t15-/m1/s1
InChIKeyJPRISWNSQWFGFO-OAHLLOKOSA-N
MW458.83 g/mol
LogP7.21
Rot. Bonds6

About N-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline

N-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline (PubChem CID 164673569) has the molecular formula C22H17ClF6N2 and a molecular weight of 458.83 g/mol. Its IUPAC name is N-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline
PubChem CID164673569
Molecular FormulaC22H17ClF6N2
Molecular Weight458.83 g/mol
Exact Mass458.10
IUPAC NameN-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NC[C@@H](Cc2ccccn2)c2cccc(Cl)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF6N2/c23-18-5-3-4-14(8-18)15(9-19-6-1-2-7-30-19)13-31-20-11-16(21(24,25)26)10-17(12-20)22(27,28)29/h1-8,10-12,15,31H,9,13H2/t15-/m1/s1
InChIKeyJPRISWNSQWFGFO-OAHLLOKOSA-N
XLogP7.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.83
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 124087
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CID 9862272
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CID 44393478
4-[2-(3-Chloro-4-fluoro-phenyl)-5-(1-methyl-piperidin-4-yl)-1H-pyrrol-3-yl]-pyridine
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3''-(3-Aminophenyl)epibatidine
CID 45378675
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-cyclohexylurea
CID 16739945
1-[(1S)-1-(5-chloropyridin-2-yl)-2-(2-fluorophenyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920059
1-[1-(5-Chloropyridin-2-yl)-2-phenyl-1-[3-(trifluoromethyl)phenyl]ethyl]-3-cyclopentylurea
CID 58920153
1-[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(4,4-difluorocyclohexyl)urea
CID 58920226
1-Cyclopentyl-3-[alpha-(5-chloro-2-pyridinyl)-alpha-benzyl-3-fluoro-5-(trifluoromethyl)benzyl]urea
CID 58920248
1-[[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-4,4,4-trifluorobutan-2-ol
CID 58920291
(2S)-1-[[(1S)-1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]amino]propan-2-ol
CID 58920354

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of N-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline (CID 164673569) is N-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for N-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline is FC(F)(F)c1cc(NC[C@@H](Cc2ccccn2)c2cccc(Cl)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline?
The InChIKey is JPRISWNSQWFGFO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H17ClF6N2/c23-18-5-3-4-14(8-18)15(9-19-6-1-2-7-30-19)13-31-20-11-16(21(24,25)26)10-17(12-20)22(27,28)29/h1-8,10-12,15,31H,9,13H2/t15-/m1/s1.
What are the key properties of N-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline?
N-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline has a molecular weight of 458.83 g/mol, XLogP of 7.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-chlorophenyl)-3-pyridin-2-ylpropyl]-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 164673569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).