(1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride

C27H24ClF4NO — CID 122422145

IUPAC(1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride
SMILESCOc1cc([C@@H](C)NCc2cc(-c3ccc(C(F)(F)F)cc3)c3ccccc3c2)ccc1F.Cl
InChIInChI=1S/C27H23F4NO.ClH/c1-17(20-9-12-25(28)26(15-20)33-2)32-16-18-13-21-5-3-4-6-23(21)24(14-18)19-7-10-22(11-8-19)27(29,30)31;/h3-15,17,32H,16H2,1-2H3;1H/t17-;/m1./s1
InChIKeyVPJPHWHUYKXAIX-UNTBIKODSA-N
MW489.94 g/mol
LogP7.95
Rot. Bonds6

About (1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride

(1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride (PubChem CID 122422145) has the molecular formula C27H24ClF4NO and a molecular weight of 489.94 g/mol. Its IUPAC name is (1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride
PubChem CID122422145
Molecular FormulaC27H24ClF4NO
Molecular Weight489.94 g/mol
Exact Mass489.15
IUPAC Name(1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride
SMILESCOc1cc([C@@H](C)NCc2cc(-c3ccc(C(F)(F)F)cc3)c3ccccc3c2)ccc1F.Cl
InChIInChI=1S/C27H23F4NO.ClH/c1-17(20-9-12-25(28)26(15-20)33-2)32-16-18-13-21-5-3-4-6-23(21)24(14-18)19-7-10-22(11-8-19)27(29,30)31;/h3-15,17,32H,16H2,1-2H3;1H/t17-;/m1./s1
InChIKeyVPJPHWHUYKXAIX-UNTBIKODSA-N
XLogP7.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.94
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride with MolForge

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Related Compounds

methyl 2-fluoro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoate;hydrochloride
CID 122422062
[4-[[1-(4-fluoro-3-methoxyphenyl)ethylamino]methyl]phenyl]methanol
CID 103947395
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 82878666
1-[3-(trifluoromethyl)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 78805305
1-(4-fluoro-3-methoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 82884552
(1R)-N-[[4-(2-methoxyethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]methyl]-1-phenylethanamine
CID 10387924
N-[(3-chlorophenyl)methyl]-1-[4-[4-(trifluoromethoxy)phenyl]naphthalen-2-yl]ethanamine
CID 144798629
methyl 2-fluoro-5-[3-[[(4-fluoro-3-methoxyphenyl)methylamino]methyl]naphthalen-1-yl]benzoate
CID 144798652
1-(4-fluoro-3-methoxyphenyl)-N-[(6-methoxy-3-pyridinyl)methyl]ethanamine
CID 82991116
1-(4-fluoro-3-methoxyphenyl)-N-[(2-methoxy-4-pyridinyl)methyl]ethanamine
CID 82991376
2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid
CID 122422028
2-chloro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoic acid
CID 122422026

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride?
The IUPAC name of (1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride (CID 122422145) is (1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for (1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride?
The canonical SMILES for (1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride is COc1cc([C@@H](C)NCc2cc(-c3ccc(C(F)(F)F)cc3)c3ccccc3c2)ccc1F.Cl.
What is the InChIKey of (1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride?
The InChIKey is VPJPHWHUYKXAIX-UNTBIKODSA-N. The full InChI is InChI=1S/C27H23F4NO.ClH/c1-17(20-9-12-25(28)26(15-20)33-2)32-16-18-13-21-5-3-4-6-23(21)24(14-18)19-7-10-22(11-8-19)27(29,30)31;/h3-15,17,32H,16H2,1-2H3;1H/t17-;/m1./s1.
What are the key properties of (1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride?
(1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride has a molecular weight of 489.94 g/mol, XLogP of 7.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-fluoro-3-methoxyphenyl)-N-[[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 122422145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).