methyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate

C18H24F3NO4S — CID 67406103

IUPACmethyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
SMILESCOCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1ccsc1C(=O)OC
InChIInChI=1S/C18H24F3NO4S/c1-11(10-25-2)22(14-8-9-27-15(14)17(24)26-3)16(23)12-4-6-13(7-5-12)18(19,20)21/h8-9,11-13H,4-7,10H2,1-3H3
InChIKeyCAYGJXUOTQPXAP-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.27
Rot. Bonds6

About methyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate

methyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate (PubChem CID 67406103) has the molecular formula C18H24F3NO4S and a molecular weight of 407.45 g/mol. Its IUPAC name is methyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
PubChem CID67406103
Molecular FormulaC18H24F3NO4S
Molecular Weight407.45 g/mol
Exact Mass407.14
IUPAC Namemethyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate
SMILESCOCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1ccsc1C(=O)OC
InChIInChI=1S/C18H24F3NO4S/c1-11(10-25-2)22(14-8-9-27-15(14)17(24)26-3)16(23)12-4-6-13(7-5-12)18(19,20)21/h8-9,11-13H,4-7,10H2,1-3H3
InChIKeyCAYGJXUOTQPXAP-UHFFFAOYSA-N
XLogP4.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-methylcyclohex-3-ene-1-carbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 142679189
3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylic acid
CID 22496298
methyl 5-tert-butyl-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 70803561
N-(1-methoxypropan-2-yl)-N-methylcyclopropanecarboxamide
CID 60794013
methyl 3-[1,3-dihydroxypropan-2-yl-(4-methylcyclohexanecarbonyl)amino]-5-methylthiophene-2-carboxylate
CID 143672558
N-(1-methoxypropan-2-yl)-N-methyl-5-(trifluoromethyl)piperidine-2-carboxamide
CID 114908709
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[(2S)-4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 58113868
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-methylcyclohexanecarbonyl)-[4-(4-methylcyclohexanecarbonyl)oxybutan-2-yl]amino]thiophene-2-carboxylate
CID 66849562
N-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 70803725
methyl 5-boranyl-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 145493279
methyl 3-(2,2,2-trifluoroethylamino)thiophene-2-carboxylate
CID 69175818
methyl 3-[2-ethylhexanoyl-(4-hydroxycyclohexyl)amino]thiophene-2-carboxylate
CID 70989127

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate (CID 67406103) is methyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate is COCC(C)N(C(=O)C1CCC(C(F)(F)F)CC1)c1ccsc1C(=O)OC.
What is the InChIKey of methyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
The InChIKey is CAYGJXUOTQPXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3NO4S/c1-11(10-25-2)22(14-8-9-27-15(14)17(24)26-3)16(23)12-4-6-13(7-5-12)18(19,20)21/h8-9,11-13H,4-7,10H2,1-3H3.
What are the key properties of methyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate?
methyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate has a molecular weight of 407.45 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-methoxypropan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 67406103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).