2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate

C13H17F3N2O3S — CID 94669641

IUPAC2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate
SMILESCc1ccc([C@H](C)NC(=O)CCNC(=O)OCC(F)(F)F)s1
InChIInChI=1S/C13H17F3N2O3S/c1-8-3-4-10(22-8)9(2)18-11(19)5-6-17-12(20)21-7-13(14,15)16/h3-4,9H,5-7H2,1-2H3,(H,17,20)(H,18,19)/t9-/m0/s1
InChIKeySVNDLVLNYVZRJR-VIFPVBQESA-N
MW338.35 g/mol
LogP2.91
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate

2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate (PubChem CID 94669641) has the molecular formula C13H17F3N2O3S and a molecular weight of 338.35 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate
PubChem CID94669641
Molecular FormulaC13H17F3N2O3S
Molecular Weight338.35 g/mol
Exact Mass338.09
IUPAC Name2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate
SMILESCc1ccc([C@H](C)NC(=O)CCNC(=O)OCC(F)(F)F)s1
InChIInChI=1S/C13H17F3N2O3S/c1-8-3-4-10(22-8)9(2)18-11(19)5-6-17-12(20)21-7-13(14,15)16/h3-4,9H,5-7H2,1-2H3,(H,17,20)(H,18,19)/t9-/m0/s1
InChIKeySVNDLVLNYVZRJR-VIFPVBQESA-N
XLogP2.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate with MolForge

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Related Compounds

2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 95278651
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2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate
CID 95287422
2-[1-(5-methylthiophen-2-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 54962058
2,2,2-trifluoroethyl N-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]carbamate
CID 61066824
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CID 61356567
1-[(1S)-1-(5-methylthiophen-2-yl)ethyl]-3-(3-oxo-3-piperidin-1-ylpropyl)urea
CID 94576074
1-(5-methylthiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 55151709
2-amino-2-ethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 79812423
(2S)-2-amino-4-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]pentanamide
CID 54954200
2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate
CID 95581913
3-amino-2,2,3-trimethyl-N-[1-(5-methylthiophen-2-yl)ethyl]butanamide
CID 65269980

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate (CID 94669641) is 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate is Cc1ccc([C@H](C)NC(=O)CCNC(=O)OCC(F)(F)F)s1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate?
The InChIKey is SVNDLVLNYVZRJR-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17F3N2O3S/c1-8-3-4-10(22-8)9(2)18-11(19)5-6-17-12(20)21-7-13(14,15)16/h3-4,9H,5-7H2,1-2H3,(H,17,20)(H,18,19)/t9-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate?
2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate has a molecular weight of 338.35 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 94669641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).