methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate

C26H34F3NO5S — CID 66849469

IUPACmethyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(=O)C2(C(F)(F)F)CCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O)CC1
InChIInChI=1S/C26H34F3NO5S/c1-15-4-6-16(7-5-15)23(33)30(17-8-10-18(31)11-9-17)19-14-20(36-21(19)24(34)35-2)22(32)25(12-3-13-25)26(27,28)29/h14-18,31H,3-13H2,1-2H3
InChIKeyWGEBMUJZWKBJIO-UHFFFAOYSA-N
MW529.62 g/mol
LogP5.91
Rot. Bonds6

About methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate

methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate (PubChem CID 66849469) has the molecular formula C26H34F3NO5S and a molecular weight of 529.62 g/mol. Its IUPAC name is methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate
PubChem CID66849469
Molecular FormulaC26H34F3NO5S
Molecular Weight529.62 g/mol
Exact Mass529.21
IUPAC Namemethyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(=O)C2(C(F)(F)F)CCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O)CC1
InChIInChI=1S/C26H34F3NO5S/c1-15-4-6-16(7-5-15)23(33)30(17-8-10-18(31)11-9-17)19-14-20(36-21(19)24(34)35-2)22(32)25(12-3-13-25)26(27,28)29/h14-18,31H,3-13H2,1-2H3
InChIKeyWGEBMUJZWKBJIO-UHFFFAOYSA-N
XLogP5.91
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.62
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate (CID 66849469) is methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate is COC(=O)c1sc(C(=O)C2(C(F)(F)F)CCC2)cc1N(C(=O)C1CCC(C)CC1)C1CCC(O)CC1.
What is the InChIKey of methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate?
The InChIKey is WGEBMUJZWKBJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3NO5S/c1-15-4-6-16(7-5-15)23(33)30(17-8-10-18(31)11-9-17)19-14-20(36-21(19)24(34)35-2)22(32)25(12-3-13-25)26(27,28)29/h14-18,31H,3-13H2,1-2H3.
What are the key properties of methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate?
methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate has a molecular weight of 529.62 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-hydroxycyclohexyl)-(4-methylcyclohexanecarbonyl)amino]-5-[1-(trifluoromethyl)cyclobutanecarbonyl]thiophene-2-carboxylate is sourced from PubChem (CID 66849469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).