2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate

C18H22F6N2O4 — CID 100914510

IUPAC2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate
SMILESO=C(N[C@@H](CCCCNCC(F)(F)F)C(=O)OCC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C18H22F6N2O4/c19-17(20,21)11-25-9-5-4-8-14(15(27)30-12-18(22,23)24)26-16(28)29-10-13-6-2-1-3-7-13/h1-3,6-7,14,25H,4-5,8-12H2,(H,26,28)/t14-/m0/s1
InChIKeyCCQSCNJAILWJIU-AWEZNQCLSA-N
MW444.37 g/mol
LogP3.71
Rot. Bonds11

About 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate

2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate (PubChem CID 100914510) has the molecular formula C18H22F6N2O4 and a molecular weight of 444.37 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate
PubChem CID100914510
Molecular FormulaC18H22F6N2O4
Molecular Weight444.37 g/mol
Exact Mass444.15
IUPAC Name2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate
SMILESO=C(N[C@@H](CCCCNCC(F)(F)F)C(=O)OCC(F)(F)F)OCc1ccccc1
InChIInChI=1S/C18H22F6N2O4/c19-17(20,21)11-25-9-5-4-8-14(15(27)30-12-18(22,23)24)26-16(28)29-10-13-6-2-1-3-7-13/h1-3,6-7,14,25H,4-5,8-12H2,(H,26,28)/t14-/m0/s1
InChIKeyCCQSCNJAILWJIU-AWEZNQCLSA-N
XLogP3.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)heptanoate
CID 102186503
2-hydroxyethyl (2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 166903583
benzyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoate
CID 7408212
[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2,2-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxymethyl]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 122215981
2,2,2-trifluoroethyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 102506148
benzyl N-[(2S)-1-hydrazinyl-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamate
CID 92526851
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
diphenacyl (2S,7S)-2,7-bis(phenylmethoxycarbonylamino)octanedioate
CID 15383000
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
benzyl N-[[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]methyl]carbamate
CID 10460790
(4-nitrophenyl)methyl (2R)-2,6-bis(phenylmethoxycarbonylamino)hexanoate
CID 124668789

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate (CID 100914510) is 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate is O=C(N[C@@H](CCCCNCC(F)(F)F)C(=O)OCC(F)(F)F)OCc1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate?
The InChIKey is CCQSCNJAILWJIU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22F6N2O4/c19-17(20,21)11-25-9-5-4-8-14(15(27)30-12-18(22,23)24)26-16(28)29-10-13-6-2-1-3-7-13/h1-3,6-7,14,25H,4-5,8-12H2,(H,26,28)/t14-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate?
2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate has a molecular weight of 444.37 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-(phenylmethoxycarbonylamino)-6-(2,2,2-trifluoroethylamino)hexanoate is sourced from PubChem (CID 100914510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).