3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid

C20H22ClF3N2O2 — CID 53339764

IUPAC3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid
SMILESCc1cc([C@H](Nc2cccc([C@H](C)NCCC(=O)O)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H22ClF3N2O2/c1-12-10-15(6-7-17(12)21)19(20(22,23)24)26-16-5-3-4-14(11-16)13(2)25-9-8-18(27)28/h3-7,10-11,13,19,25-26H,8-9H2,1-2H3,(H,27,28)/t13-,19-/m0/s1
InChIKeyBLLOLMIAJHLICM-DJJJIMSYSA-N
MW414.86 g/mol
LogP5.49
Rot. Bonds8

About 3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid

3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid (PubChem CID 53339764) has the molecular formula C20H22ClF3N2O2 and a molecular weight of 414.86 g/mol. Its IUPAC name is 3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid
PubChem CID53339764
Molecular FormulaC20H22ClF3N2O2
Molecular Weight414.86 g/mol
Exact Mass414.13
IUPAC Name3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid
SMILESCc1cc([C@H](Nc2cccc([C@H](C)NCCC(=O)O)c2)C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H22ClF3N2O2/c1-12-10-15(6-7-17(12)21)19(20(22,23)24)26-16-5-3-4-14(11-16)13(2)25-9-8-18(27)28/h3-7,10-11,13,19,25-26H,8-9H2,1-2H3,(H,27,28)/t13-,19-/m0/s1
InChIKeyBLLOLMIAJHLICM-DJJJIMSYSA-N
XLogP5.49
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.86
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid?
The IUPAC name of 3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid (CID 53339764) is 3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid?
The canonical SMILES for 3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid is Cc1cc([C@H](Nc2cccc([C@H](C)NCCC(=O)O)c2)C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid?
The InChIKey is BLLOLMIAJHLICM-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O2/c1-12-10-15(6-7-17(12)21)19(20(22,23)24)26-16-5-3-4-14(11-16)13(2)25-9-8-18(27)28/h3-7,10-11,13,19,25-26H,8-9H2,1-2H3,(H,27,28)/t13-,19-/m0/s1.
What are the key properties of 3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid?
3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid has a molecular weight of 414.86 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]phenyl]ethyl]amino]propanoic acid is sourced from PubChem (CID 53339764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).