(1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine

C26H22ClF3N2O — CID 11754499

IUPAC(1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine
SMILESC[C@@H](NCc1ccc(Cl)c(-c2ccc(OCC(F)(F)F)nc2)c1)c1cccc2ccccc12
InChIInChI=1S/C26H22ClF3N2O/c1-17(21-8-4-6-19-5-2-3-7-22(19)21)31-14-18-9-11-24(27)23(13-18)20-10-12-25(32-15-20)33-16-26(28,29)30/h2-13,15,17,31H,14,16H2,1H3/t17-/m1/s1
InChIKeyWHUSJDSEPIRUPK-QGZVFWFLSA-N
MW470.92 g/mol
LogP7.35
Rot. Bonds7

About (1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine

(1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine (PubChem CID 11754499) has the molecular formula C26H22ClF3N2O and a molecular weight of 470.92 g/mol. Its IUPAC name is (1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine
PubChem CID11754499
Molecular FormulaC26H22ClF3N2O
Molecular Weight470.92 g/mol
Exact Mass470.14
IUPAC Name(1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine
SMILESC[C@@H](NCc1ccc(Cl)c(-c2ccc(OCC(F)(F)F)nc2)c1)c1cccc2ccccc12
InChIInChI=1S/C26H22ClF3N2O/c1-17(21-8-4-6-19-5-2-3-7-22(19)21)31-14-18-9-11-24(27)23(13-18)20-10-12-25(32-15-20)33-16-26(28,29)30/h2-13,15,17,31H,14,16H2,1H3/t17-/m1/s1
InChIKeyWHUSJDSEPIRUPK-QGZVFWFLSA-N
XLogP7.35
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.92
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine?
The IUPAC name of (1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine (CID 11754499) is (1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine.
What is the SMILES notation for (1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine?
The canonical SMILES for (1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine is C[C@@H](NCc1ccc(Cl)c(-c2ccc(OCC(F)(F)F)nc2)c1)c1cccc2ccccc12.
What is the InChIKey of (1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine?
The InChIKey is WHUSJDSEPIRUPK-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22ClF3N2O/c1-17(21-8-4-6-19-5-2-3-7-22(19)21)31-14-18-9-11-24(27)23(13-18)20-10-12-25(32-15-20)33-16-26(28,29)30/h2-13,15,17,31H,14,16H2,1H3/t17-/m1/s1.
What are the key properties of (1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine?
(1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine has a molecular weight of 470.92 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[4-chloro-3-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 11754499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).