methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate

C15H21F3N2O2S — CID 118313470

IUPACmethyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)NC2CC2)sc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O2S/c1-9(20-11-5-6-11)12-8-10(13(23-12)15(16,17)18)4-3-7-19-14(21)22-2/h8-9,11,20H,3-7H2,1-2H3,(H,19,21)/t9-/m1/s1
InChIKeyBPNMPDGSTBOVQJ-SECBINFHSA-N
MW350.41 g/mol
LogP3.87
Rot. Bonds7

About methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate

methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate (PubChem CID 118313470) has the molecular formula C15H21F3N2O2S and a molecular weight of 350.41 g/mol. Its IUPAC name is methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate
PubChem CID118313470
Molecular FormulaC15H21F3N2O2S
Molecular Weight350.41 g/mol
Exact Mass350.13
IUPAC Namemethyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate
SMILESCOC(=O)NCCCc1cc([C@@H](C)NC2CC2)sc1C(F)(F)F
InChIInChI=1S/C15H21F3N2O2S/c1-9(20-11-5-6-11)12-8-10(13(23-12)15(16,17)18)4-3-7-19-14(21)22-2/h8-9,11,20H,3-7H2,1-2H3,(H,19,21)/t9-/m1/s1
InChIKeyBPNMPDGSTBOVQJ-SECBINFHSA-N
XLogP3.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(3-phenyl-1-thiophen-2-ylpropyl)carbamate
CID 11022135
1-(2,5-dimethylthiophen-3-yl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 43491949
1-(2,5-dimethylthiophen-3-yl)-3,3,3-trifluoro-N-propylpropan-1-amine
CID 43496920
1-[1-(2,5-Dimethylthiophen-3-yl)ethyl]-3-(2,2,2-trifluoroethyl)urea
CID 47227948
2,2,2-trifluoroethyl N-[3-[1-(5-methylthiophen-2-yl)ethylamino]-3-oxopropyl]carbamate
CID 51093128
2,2,2-trifluoroethyl N-[phenyl(thiophen-2-yl)methyl]carbamate
CID 60705904
2,2,2-trifluoroethyl N-(2-methyl-1-thiophen-2-ylpropyl)carbamate
CID 60705958
2,2,2-trifluoroethyl N-[cyclopentyl(thiophen-2-yl)methyl]carbamate
CID 61067998
2,2,2-trifluoroethyl N-[1-(5-methylthiophen-2-yl)ethyl]carbamate
CID 61356884
2,2,2-trifluoroethyl N-(1-thiophen-2-ylbutyl)carbamate
CID 61382632
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 61501447
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 61501489

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate (CID 118313470) is methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate is COC(=O)NCCCc1cc([C@@H](C)NC2CC2)sc1C(F)(F)F.
What is the InChIKey of methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate?
The InChIKey is BPNMPDGSTBOVQJ-SECBINFHSA-N. The full InChI is InChI=1S/C15H21F3N2O2S/c1-9(20-11-5-6-11)12-8-10(13(23-12)15(16,17)18)4-3-7-19-14(21)22-2/h8-9,11,20H,3-7H2,1-2H3,(H,19,21)/t9-/m1/s1.
What are the key properties of methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate?
methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate has a molecular weight of 350.41 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[5-[(1R)-1-(cyclopropylamino)ethyl]-2-(trifluoromethyl)thiophen-3-yl]propyl]carbamate is sourced from PubChem (CID 118313470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).