[2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

C17H21F3N2O4S — CID 30897828

IUPAC[2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)s1
InChIInChI=1S/C17H21F3N2O4S/c1-10-5-6-13(27-10)16(25)21-8-15(24)26-9-14(23)22-12-4-2-3-11(7-12)17(18,19)20/h5-6,11-12H,2-4,7-9H2,1H3,(H,21,25)(H,22,23)/t11-,12-/m0/s1
InChIKeyIUXPNMXANYARJM-RYUDHWBXSA-N
MW406.43 g/mol
LogP2.57
Rot. Bonds6

About [2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate

[2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (PubChem CID 30897828) has the molecular formula C17H21F3N2O4S and a molecular weight of 406.43 g/mol. Its IUPAC name is [2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
PubChem CID30897828
Molecular FormulaC17H21F3N2O4S
Molecular Weight406.43 g/mol
Exact Mass406.12
IUPAC Name[2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate
SMILESCc1ccc(C(=O)NCC(=O)OCC(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)s1
InChIInChI=1S/C17H21F3N2O4S/c1-10-5-6-13(27-10)16(25)21-8-15(24)26-9-14(23)22-12-4-2-3-11(7-12)17(18,19)20/h5-6,11-12H,2-4,7-9H2,1H3,(H,21,25)(H,22,23)/t11-,12-/m0/s1
InChIKeyIUXPNMXANYARJM-RYUDHWBXSA-N
XLogP2.57
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The IUPAC name of [2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate (CID 30897828) is [2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The canonical SMILES for [2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is Cc1ccc(C(=O)NCC(=O)OCC(=O)N[C@H]2CCC[C@H](C(F)(F)F)C2)s1.
What is the InChIKey of [2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
The InChIKey is IUXPNMXANYARJM-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H21F3N2O4S/c1-10-5-6-13(27-10)16(25)21-8-15(24)26-9-14(23)22-12-4-2-3-11(7-12)17(18,19)20/h5-6,11-12H,2-4,7-9H2,1H3,(H,21,25)(H,22,23)/t11-,12-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate?
[2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate has a molecular weight of 406.43 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S,3S)-3-(trifluoromethyl)cyclohexyl]amino]ethyl] 2-[(5-methylthiophene-2-carbonyl)amino]acetate is sourced from PubChem (CID 30897828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).