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

C28H22Cl2F4N2 — CID 58921703

IUPACN-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESCc1ccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1Cl
InChIInChI=1S/C28H22Cl2F4N2/c1-18-7-8-20(11-25(18)30)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(31)13-21/h2-14,17,36H,15-16H2,1H3
InChIKeyNASQWNJQJDUJNC-UHFFFAOYSA-N
MW533.40 g/mol
LogP8.13
Rot. Bonds7

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

N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (PubChem CID 58921703) has the molecular formula C28H22Cl2F4N2 and a molecular weight of 533.40 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
PubChem CID58921703
Molecular FormulaC28H22Cl2F4N2
Molecular Weight533.40 g/mol
Exact Mass532.11
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESCc1ccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1Cl
InChIInChI=1S/C28H22Cl2F4N2/c1-18-7-8-20(11-25(18)30)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(31)13-21/h2-14,17,36H,15-16H2,1H3
InChIKeyNASQWNJQJDUJNC-UHFFFAOYSA-N
XLogP8.13
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.40
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (CID 58921703) is N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is Cc1ccc(CNC(Cc2ccccc2)(c2cc(F)cc(C(F)(F)F)c2)c2ccc(Cl)cn2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The InChIKey is NASQWNJQJDUJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2F4N2/c1-18-7-8-20(11-25(18)30)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(31)13-21/h2-14,17,36H,15-16H2,1H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine has a molecular weight of 533.40 g/mol, XLogP of 8.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is sourced from PubChem (CID 58921703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).