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

C29H25ClF4N2 — CID 58920696

IUPAC1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine
SMILESCc1ccc(CCNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C29H25ClF4N2/c1-20-7-9-21(10-8-20)13-14-36-28(18-22-5-3-2-4-6-22,27-12-11-25(30)19-35-27)23-15-24(29(32,33)34)17-26(31)16-23/h2-12,15-17,19,36H,13-14,18H2,1H3
InChIKeyPQOYDDKCBDUVIB-UHFFFAOYSA-N
MW512.98 g/mol
LogP7.52
Rot. Bonds8

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

1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine (PubChem CID 58920696) has the molecular formula C29H25ClF4N2 and a molecular weight of 512.98 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine
PubChem CID58920696
Molecular FormulaC29H25ClF4N2
Molecular Weight512.98 g/mol
Exact Mass512.16
IUPAC Name1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine
SMILESCc1ccc(CCNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1
InChIInChI=1S/C29H25ClF4N2/c1-20-7-9-21(10-8-20)13-14-36-28(18-22-5-3-2-4-6-22,27-12-11-25(30)19-35-27)23-15-24(29(32,33)34)17-26(31)16-23/h2-12,15-17,19,36H,13-14,18H2,1H3
InChIKeyPQOYDDKCBDUVIB-UHFFFAOYSA-N
XLogP7.52
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 57.52
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)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine (CID 58920696) is 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine is Cc1ccc(CCNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine?
The InChIKey is PQOYDDKCBDUVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClF4N2/c1-20-7-9-21(10-8-20)13-14-36-28(18-22-5-3-2-4-6-22,27-12-11-25(30)19-35-27)23-15-24(29(32,33)34)17-26(31)16-23/h2-12,15-17,19,36H,13-14,18H2,1H3.
What are the key properties of 1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine?
1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine has a molecular weight of 512.98 g/mol, XLogP of 7.52, 8 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]-N-[2-(4-methylphenyl)ethyl]-2-phenylethanamine is sourced from PubChem (CID 58920696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).