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

C29H19ClF10N2 — CID 58920253

IUPACN-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccc(Cl)cn2)c1
InChIInChI=1S/C29H19ClF10N2/c30-22-8-9-25(41-16-22)26(14-17-4-2-1-3-5-17,20-10-21(28(35,36)37)12-23(31)11-20)42-15-18-6-7-19(27(32,33)34)13-24(18)29(38,39)40/h1-13,16,42H,14-15H2
InChIKeyFNEWKUYYCSAXLW-UHFFFAOYSA-N
MW620.92 g/mol
LogP9.21
Rot. Bonds7

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

N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (PubChem CID 58920253) has the molecular formula C29H19ClF10N2 and a molecular weight of 620.92 g/mol. Its IUPAC name is N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
PubChem CID58920253
Molecular FormulaC29H19ClF10N2
Molecular Weight620.92 g/mol
Exact Mass620.11
IUPAC NameN-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine
SMILESFc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccc(Cl)cn2)c1
InChIInChI=1S/C29H19ClF10N2/c30-22-8-9-25(41-16-22)26(14-17-4-2-1-3-5-17,20-10-21(28(35,36)37)12-23(31)11-20)42-15-18-6-7-19(27(32,33)34)13-24(18)29(38,39)40/h1-13,16,42H,14-15H2
InChIKeyFNEWKUYYCSAXLW-UHFFFAOYSA-N
XLogP9.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.92
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The IUPAC name of N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine (CID 58920253) is N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine.
What is the SMILES notation for N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The canonical SMILES for N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is Fc1cc(C(F)(F)F)cc(C(Cc2ccccc2)(NCc2ccc(C(F)(F)F)cc2C(F)(F)F)c2ccc(Cl)cn2)c1.
What is the InChIKey of N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
The InChIKey is FNEWKUYYCSAXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF10N2/c30-22-8-9-25(41-16-22)26(14-17-4-2-1-3-5-17,20-10-21(28(35,36)37)12-23(31)11-20)42-15-18-6-7-19(27(32,33)34)13-24(18)29(38,39)40/h1-13,16,42H,14-15H2.
What are the key properties of N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine?
N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine has a molecular weight of 620.92 g/mol, XLogP of 9.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-bis(trifluoromethyl)phenyl]methyl]-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethanamine is sourced from PubChem (CID 58920253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).