(1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride

C27H24Cl2F3N — CID 122422093

IUPAC(1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride
SMILESCC(N[C@H](C)c1cccc(Cl)c1)c1cc(-c2ccc(C(F)(F)F)cc2)c2ccccc2c1.Cl
InChIInChI=1S/C27H23ClF3N.ClH/c1-17(20-7-5-8-24(28)15-20)32-18(2)22-14-21-6-3-4-9-25(21)26(16-22)19-10-12-23(13-11-19)27(29,30)31;/h3-18,32H,1-2H3;1H/t17-,18?;/m1./s1
InChIKeyFMXDKSNSSYYCCV-XRVQSCEISA-N
MW490.40 g/mol
LogP9.01
Rot. Bonds5

About (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride

(1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride (PubChem CID 122422093) has the molecular formula C27H24Cl2F3N and a molecular weight of 490.40 g/mol. Its IUPAC name is (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride
PubChem CID122422093
Molecular FormulaC27H24Cl2F3N
Molecular Weight490.40 g/mol
Exact Mass489.12
IUPAC Name(1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride
SMILESCC(N[C@H](C)c1cccc(Cl)c1)c1cc(-c2ccc(C(F)(F)F)cc2)c2ccccc2c1.Cl
InChIInChI=1S/C27H23ClF3N.ClH/c1-17(20-7-5-8-24(28)15-20)32-18(2)22-14-21-6-3-4-9-25(21)26(16-22)19-10-12-23(13-11-19)27(29,30)31;/h3-18,32H,1-2H3;1H/t17-,18?;/m1./s1
InChIKeyFMXDKSNSSYYCCV-XRVQSCEISA-N
XLogP9.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Cinacalcet
CID 156419
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(1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
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1-Naphthalenemethanamine, N-[(4-chlorophenyl)methyl]-, hydrochloride (1:1)
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N-[(1S)-1-(1-Naphthyl)ethyl]-3-[3-(trifluoromethyl)phenyl]-1-propanamine hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride?
The IUPAC name of (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride (CID 122422093) is (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride.
What is the SMILES notation for (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride?
The canonical SMILES for (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride is CC(N[C@H](C)c1cccc(Cl)c1)c1cc(-c2ccc(C(F)(F)F)cc2)c2ccccc2c1.Cl.
What is the InChIKey of (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride?
The InChIKey is FMXDKSNSSYYCCV-XRVQSCEISA-N. The full InChI is InChI=1S/C27H23ClF3N.ClH/c1-17(20-7-5-8-24(28)15-20)32-18(2)22-14-21-6-3-4-9-25(21)26(16-22)19-10-12-23(13-11-19)27(29,30)31;/h3-18,32H,1-2H3;1H/t17-,18?;/m1./s1.
What are the key properties of (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride?
(1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride has a molecular weight of 490.40 g/mol, XLogP of 9.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chlorophenyl)-N-[1-[4-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]ethyl]ethanamine;hydrochloride is sourced from PubChem (CID 122422093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).