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

C27H19ClF6N2 — CID 58920205

IUPAC1-(5-chloro-2-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(F)c(F)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C27H19ClF6N2/c28-21-7-9-25(35-16-21)26(14-17-4-2-1-3-5-17,36-15-18-6-8-23(30)24(31)10-18)19-11-20(27(32,33)34)13-22(29)12-19/h1-13,16,36H,14-15H2
InChIKeyXKXMQWUPGSIQMH-UHFFFAOYSA-N
MW520.90 g/mol
LogP7.45
Rot. Bonds7

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

1-(5-chloro-2-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (PubChem CID 58920205) has the molecular formula C27H19ClF6N2 and a molecular weight of 520.90 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
PubChem CID58920205
Molecular FormulaC27H19ClF6N2
Molecular Weight520.90 g/mol
Exact Mass520.11
IUPAC Name1-(5-chloro-2-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(F)c(F)c2)c2ccc(Cl)cn2)c1
InChIInChI=1S/C27H19ClF6N2/c28-21-7-9-25(35-16-21)26(14-17-4-2-1-3-5-17,36-15-18-6-8-23(30)24(31)10-18)19-11-20(27(32,33)34)13-22(29)12-19/h1-13,16,36H,14-15H2
InChIKeyXKXMQWUPGSIQMH-UHFFFAOYSA-N
XLogP7.45
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.90
LogP ≤ 57.45
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-[(3,4-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (CID 58920205) is 1-(5-chloro-2-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(F)c(F)c2)c2ccc(Cl)cn2)c1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The InChIKey is XKXMQWUPGSIQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19ClF6N2/c28-21-7-9-25(35-16-21)26(14-17-4-2-1-3-5-17,36-15-18-6-8-23(30)24(31)10-18)19-11-20(27(32,33)34)13-22(29)12-19/h1-13,16,36H,14-15H2.
What are the key properties of 1-(5-chloro-2-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
1-(5-chloro-2-pyridinyl)-N-[(3,4-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine has a molecular weight of 520.90 g/mol, XLogP of 7.45, 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-[(3,4-difluorophenyl)methyl]-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is sourced from PubChem (CID 58920205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).