3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride

C30H28Cl2F3NO2 — CID 122422041

IUPAC3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
SMILESCC(N[C@H](C)c1cccc(Cl)c1)c1cc(-c2ccc(C(F)(F)F)c(CCC(=O)O)c2)c2ccccc2c1.Cl
InChIInChI=1S/C30H27ClF3NO2.ClH/c1-18(20-7-5-8-25(31)16-20)35-19(2)24-15-21-6-3-4-9-26(21)27(17-24)22-10-12-28(30(32,33)34)23(14-22)11-13-29(36)37;/h3-10,12,14-19,35H,11,13H2,1-2H3,(H,36,37);1H/t18-,19?;/m1./s1
InChIKeyDJHJTBNBVJFJCC-KIKMZWSBSA-N
MW562.46 g/mol
LogP9.03
Rot. Bonds8

About 3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride

3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride (PubChem CID 122422041) has the molecular formula C30H28Cl2F3NO2 and a molecular weight of 562.46 g/mol. Its IUPAC name is 3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
PubChem CID122422041
Molecular FormulaC30H28Cl2F3NO2
Molecular Weight562.46 g/mol
Exact Mass561.14
IUPAC Name3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
SMILESCC(N[C@H](C)c1cccc(Cl)c1)c1cc(-c2ccc(C(F)(F)F)c(CCC(=O)O)c2)c2ccccc2c1.Cl
InChIInChI=1S/C30H27ClF3NO2.ClH/c1-18(20-7-5-8-25(31)16-20)35-19(2)24-15-21-6-3-4-9-26(21)27(17-24)22-10-12-28(30(32,33)34)23(14-22)11-13-29(36)37;/h3-10,12,14-19,35H,11,13H2,1-2H3,(H,36,37);1H/t18-,19?;/m1./s1
InChIKeyDJHJTBNBVJFJCC-KIKMZWSBSA-N
XLogP9.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.46
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride (CID 122422041) is 3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride is CC(N[C@H](C)c1cccc(Cl)c1)c1cc(-c2ccc(C(F)(F)F)c(CCC(=O)O)c2)c2ccccc2c1.Cl.
What is the InChIKey of 3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
The InChIKey is DJHJTBNBVJFJCC-KIKMZWSBSA-N. The full InChI is InChI=1S/C30H27ClF3NO2.ClH/c1-18(20-7-5-8-25(31)16-20)35-19(2)24-15-21-6-3-4-9-26(21)27(17-24)22-10-12-28(30(32,33)34)23(14-22)11-13-29(36)37;/h3-10,12,14-19,35H,11,13H2,1-2H3,(H,36,37);1H/t18-,19?;/m1./s1.
What are the key properties of 3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride?
3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 562.46 g/mol, XLogP of 9.03, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[1-[[(1R)-1-(3-chlorophenyl)ethyl]amino]ethyl]naphthalen-1-yl]-2-(trifluoromethyl)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 122422041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).