5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride

C29H33ClFNO3 — CID 73296010

IUPAC5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride
SMILESCOc1cc([C@@H](C)NCCC2Cc3ccccc3C(c3ccc(C)c(C(=O)O)c3)C2)ccc1F.Cl
InChIInChI=1S/C29H32FNO3.ClH/c1-18-8-9-23(16-25(18)29(32)33)26-15-20(14-22-6-4-5-7-24(22)26)12-13-31-19(2)21-10-11-27(30)28(17-21)34-3;/h4-11,16-17,19-20,26,31H,12-15H2,1-3H3,(H,32,33);1H/t19-,20?,26?;/m1./s1
InChIKeyCRHDMKKIUAGPLX-QOTPZSLWSA-N
MW498.04 g/mol
LogP6.70
Rot. Bonds8

About 5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride

5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride (PubChem CID 73296010) has the molecular formula C29H33ClFNO3 and a molecular weight of 498.04 g/mol. Its IUPAC name is 5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride
PubChem CID73296010
Molecular FormulaC29H33ClFNO3
Molecular Weight498.04 g/mol
Exact Mass497.21
IUPAC Name5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride
SMILESCOc1cc([C@@H](C)NCCC2Cc3ccccc3C(c3ccc(C)c(C(=O)O)c3)C2)ccc1F.Cl
InChIInChI=1S/C29H32FNO3.ClH/c1-18-8-9-23(16-25(18)29(32)33)26-15-20(14-22-6-4-5-7-24(22)26)12-13-31-19(2)21-10-11-27(30)28(17-21)34-3;/h4-11,16-17,19-20,26,31H,12-15H2,1-3H3,(H,32,33);1H/t19-,20?,26?;/m1./s1
InChIKeyCRHDMKKIUAGPLX-QOTPZSLWSA-N
XLogP6.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.04
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride?
The IUPAC name of 5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride (CID 73296010) is 5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride?
The canonical SMILES for 5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride is COc1cc([C@@H](C)NCCC2Cc3ccccc3C(c3ccc(C)c(C(=O)O)c3)C2)ccc1F.Cl.
What is the InChIKey of 5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride?
The InChIKey is CRHDMKKIUAGPLX-QOTPZSLWSA-N. The full InChI is InChI=1S/C29H32FNO3.ClH/c1-18-8-9-23(16-25(18)29(32)33)26-15-20(14-22-6-4-5-7-24(22)26)12-13-31-19(2)21-10-11-27(30)28(17-21)34-3;/h4-11,16-17,19-20,26,31H,12-15H2,1-3H3,(H,32,33);1H/t19-,20?,26?;/m1./s1.
What are the key properties of 5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride?
5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride has a molecular weight of 498.04 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 73296010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).