N-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine

C23H23F3N2O2 — CID 22391479

IUPACN-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine
SMILESCOc1ccc(CNC(C)c2ccccc2)cc1-c1cccnc1OCC(F)(F)F
InChIInChI=1S/C23H23F3N2O2/c1-16(18-7-4-3-5-8-18)28-14-17-10-11-21(29-2)20(13-17)19-9-6-12-27-22(19)30-15-23(24,25)26/h3-13,16,28H,14-15H2,1-2H3
InChIKeyTVASUYFKSVJBTJ-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.55
Rot. Bonds8

About N-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine

N-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine (PubChem CID 22391479) has the molecular formula C23H23F3N2O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is N-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine
PubChem CID22391479
Molecular FormulaC23H23F3N2O2
Molecular Weight416.44 g/mol
Exact Mass416.17
IUPAC NameN-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine
SMILESCOc1ccc(CNC(C)c2ccccc2)cc1-c1cccnc1OCC(F)(F)F
InChIInChI=1S/C23H23F3N2O2/c1-16(18-7-4-3-5-8-18)28-14-17-10-11-21(29-2)20(13-17)19-9-6-12-27-22(19)30-15-23(24,25)26/h3-13,16,28H,14-15H2,1-2H3
InChIKeyTVASUYFKSVJBTJ-UHFFFAOYSA-N
XLogP5.55
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-N-[[4-methoxy-3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine
CID 10452724
N-[[4-methoxy-3-(6-methyl-3-pyridinyl)phenyl]methyl]-1-phenylethanamine
CID 20803287
(1R)-N-[[4-methoxy-3-(4-methylphenyl)phenyl]methyl]-1-phenylethanamine
CID 58833177
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-phenylethanamine
CID 55257635
(1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid
CID 175721011
(1R)-N-[[4-(2-methoxyethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-phenylethanamine
CID 10387924
(1R)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 78978073
(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405869
(1S)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-pyridin-2-ylethanamine
CID 78978043
(1R)-N-[(3-fluoro-4-methoxyphenyl)methyl]-1-pyridin-2-ylethanamine
CID 81402354
(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
CID 29048125
2-[2-methoxy-4-[[[(1R)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 7384832

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine?
The IUPAC name of N-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine (CID 22391479) is N-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine.
What is the SMILES notation for N-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine?
The canonical SMILES for N-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine is COc1ccc(CNC(C)c2ccccc2)cc1-c1cccnc1OCC(F)(F)F.
What is the InChIKey of N-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine?
The InChIKey is TVASUYFKSVJBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O2/c1-16(18-7-4-3-5-8-18)28-14-17-10-11-21(29-2)20(13-17)19-9-6-12-27-22(19)30-15-23(24,25)26/h3-13,16,28H,14-15H2,1-2H3.
What are the key properties of N-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine?
N-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine has a molecular weight of 416.44 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]phenyl]methyl]-1-phenylethanamine is sourced from PubChem (CID 22391479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).