(4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid

C19H17F6NO2S — CID 20638854

IUPAC(4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid
SMILESO=C(O)C(C[C@H](S)C(F)(F)F)NC(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F6NO2S/c20-18(21,22)13-8-6-12(7-9-13)16(11-4-2-1-3-5-11)26-14(17(27)28)10-15(29)19(23,24)25/h1-9,14-16,26,29H,10H2,(H,27,28)/t14?,15-,16?/m0/s1
InChIKeyQIIUIHLXRCBGOL-PCKAHOCUSA-N
MW437.41 g/mol
LogP5.09
Rot. Bonds7

About (4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid

(4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid (PubChem CID 20638854) has the molecular formula C19H17F6NO2S and a molecular weight of 437.41 g/mol. Its IUPAC name is (4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid.

Molecular Properties

Compound Name(4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid
PubChem CID20638854
Molecular FormulaC19H17F6NO2S
Molecular Weight437.41 g/mol
Exact Mass437.09
IUPAC Name(4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid
SMILESO=C(O)C(C[C@H](S)C(F)(F)F)NC(c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H17F6NO2S/c20-18(21,22)13-8-6-12(7-9-13)16(11-4-2-1-3-5-11)26-14(17(27)28)10-15(29)19(23,24)25/h1-9,14-16,26,29H,10H2,(H,27,28)/t14?,15-,16?/m0/s1
InChIKeyQIIUIHLXRCBGOL-PCKAHOCUSA-N
XLogP5.09
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(benzhydrylamino)-3-sulfanylpropanoic acid
CID 139416147
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
N-[2-oxo-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]propanamide
CID 68870970
2-(benzhydrylamino)pentanoic acid
CID 65055273
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733
(2S)-2-(benzhydrylamino)-5,5-dimethylhexanoic acid
CID 167496389
1-benzhydryl-3-[4-(trifluoromethyl)phenyl]urea
CID 108867584
2-(benzhydrylamino)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 2451774
(2S)-3-(2-chlorophenyl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]propanoic acid
CID 68864758
N-[2-oxo-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]ethyl]-3-phenylpropanamide
CID 59689158
2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4,4-dichlorobutanoic acid
CID 152601846

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid?
The IUPAC name of (4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid (CID 20638854) is (4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid.
What is the SMILES notation for (4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid?
The canonical SMILES for (4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid is O=C(O)C(C[C@H](S)C(F)(F)F)NC(c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid?
The InChIKey is QIIUIHLXRCBGOL-PCKAHOCUSA-N. The full InChI is InChI=1S/C19H17F6NO2S/c20-18(21,22)13-8-6-12(7-9-13)16(11-4-2-1-3-5-11)26-14(17(27)28)10-15(29)19(23,24)25/h1-9,14-16,26,29H,10H2,(H,27,28)/t14?,15-,16?/m0/s1.
What are the key properties of (4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid?
(4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid has a molecular weight of 437.41 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5,5-trifluoro-2-[[phenyl-[4-(trifluoromethyl)phenyl]methyl]amino]-4-sulfanylpentanoic acid is sourced from PubChem (CID 20638854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).