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

C28H22ClF5N2 — CID 58919984

IUPAC1-(5-chloro-2-pyridinyl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESCc1ccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C28H22ClF5N2/c1-18-7-8-20(25(31)11-18)16-36-27(15-19-5-3-2-4-6-19,26-10-9-23(29)17-35-26)21-12-22(28(32,33)34)14-24(30)13-21/h2-14,17,36H,15-16H2,1H3
InChIKeyMISRYGGMRFRQLY-UHFFFAOYSA-N
MW516.94 g/mol
LogP7.62
Rot. Bonds7

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

1-(5-chloro-2-pyridinyl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (PubChem CID 58919984) has the molecular formula C28H22ClF5N2 and a molecular weight of 516.94 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
PubChem CID58919984
Molecular FormulaC28H22ClF5N2
Molecular Weight516.94 g/mol
Exact Mass516.14
IUPAC Name1-(5-chloro-2-pyridinyl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESCc1ccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C28H22ClF5N2/c1-18-7-8-20(25(31)11-18)16-36-27(15-19-5-3-2-4-6-19,26-10-9-23(29)17-35-26)21-12-22(28(32,33)34)14-24(30)13-21/h2-14,17,36H,15-16H2,1H3
InChIKeyMISRYGGMRFRQLY-UHFFFAOYSA-N
XLogP7.62
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.94
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (CID 58919984) is 1-(5-chloro-2-pyridinyl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is Cc1ccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The InChIKey is MISRYGGMRFRQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF5N2/c1-18-7-8-20(25(31)11-18)16-36-27(15-19-5-3-2-4-6-19,26-10-9-23(29)17-35-26)21-12-22(28(32,33)34)14-24(30)13-21/h2-14,17,36H,15-16H2,1H3.
What are the key properties of 1-(5-chloro-2-pyridinyl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
1-(5-chloro-2-pyridinyl)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine has a molecular weight of 516.94 g/mol, XLogP of 7.62, 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)-N-[(2-fluoro-4-methylphenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is sourced from PubChem (CID 58919984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).