methyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate

C22H23F6NO2 — CID 155933518

IUPACmethyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate
SMILESCOC(=O)[C@@H](C)c1ccc(C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C)cc1
InChIInChI=1S/C22H23F6NO2/c1-12(2)19(15-7-5-14(6-8-15)13(3)20(30)31-4)29-18-10-16(21(23,24)25)9-17(11-18)22(26,27)28/h5-13,19,29H,1-4H3/t13-,19?/m0/s1
InChIKeyRSINGFKPMBOBHR-YTJLLHSVSA-N
MW447.42 g/mol
LogP6.81
Rot. Bonds6

About methyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate

methyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate (PubChem CID 155933518) has the molecular formula C22H23F6NO2 and a molecular weight of 447.42 g/mol. Its IUPAC name is methyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate
PubChem CID155933518
Molecular FormulaC22H23F6NO2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Namemethyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate
SMILESCOC(=O)[C@@H](C)c1ccc(C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C)cc1
InChIInChI=1S/C22H23F6NO2/c1-12(2)19(15-7-5-14(6-8-15)13(3)20(30)31-4)29-18-10-16(21(23,24)25)9-17(11-18)22(26,27)28/h5-13,19,29H,1-4H3/t13-,19?/m0/s1
InChIKeyRSINGFKPMBOBHR-YTJLLHSVSA-N
XLogP6.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.42
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate (CID 155933518) is methyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate is COC(=O)[C@@H](C)c1ccc(C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)C)cc1.
What is the InChIKey of methyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate?
The InChIKey is RSINGFKPMBOBHR-YTJLLHSVSA-N. The full InChI is InChI=1S/C22H23F6NO2/c1-12(2)19(15-7-5-14(6-8-15)13(3)20(30)31-4)29-18-10-16(21(23,24)25)9-17(11-18)22(26,27)28/h5-13,19,29H,1-4H3/t13-,19?/m0/s1.
What are the key properties of methyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate?
methyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate has a molecular weight of 447.42 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[1-[3,5-bis(trifluoromethyl)anilino]-2-methylpropyl]phenyl]propanoate is sourced from PubChem (CID 155933518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).