[4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate

C26H29F3N4O3S — CID 90783199

IUPAC[4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate
SMILESCN(C)C1(Cc2ccccc2)CCC(OC(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)(C(N)=O)CC1
InChIInChI=1S/C26H29F3N4O3S/c1-32(2)24(16-17-7-5-4-6-8-17)11-13-25(14-12-24,23(30)35)36-22(34)20-10-9-19(37-20)18-15-21(26(27,28)29)33(3)31-18/h4-10,15H,11-14,16H2,1-3H3,(H2,30,35)
InChIKeyUABNRVISPQXWNE-UHFFFAOYSA-N
MW534.60 g/mol
LogP4.67
Rot. Bonds7

About [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate

[4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate (PubChem CID 90783199) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate
PubChem CID90783199
Molecular FormulaC26H29F3N4O3S
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC Name[4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate
SMILESCN(C)C1(Cc2ccccc2)CCC(OC(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)(C(N)=O)CC1
InChIInChI=1S/C26H29F3N4O3S/c1-32(2)24(16-17-7-5-4-6-8-17)11-13-25(14-12-24,23(30)35)36-22(34)20-10-9-19(37-20)18-15-21(26(27,28)29)33(3)31-18/h4-10,15H,11-14,16H2,1-3H3,(H2,30,35)
InChIKeyUABNRVISPQXWNE-UHFFFAOYSA-N
XLogP4.67
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.60
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate?
The IUPAC name of [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate (CID 90783199) is [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate.
What is the SMILES notation for [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate?
The canonical SMILES for [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate is CN(C)C1(Cc2ccccc2)CCC(OC(=O)c2ccc(-c3cc(C(F)(F)F)n(C)n3)s2)(C(N)=O)CC1.
What is the InChIKey of [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate?
The InChIKey is UABNRVISPQXWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c1-32(2)24(16-17-7-5-4-6-8-17)11-13-25(14-12-24,23(30)35)36-22(34)20-10-9-19(37-20)18-15-21(26(27,28)29)33(3)31-18/h4-10,15H,11-14,16H2,1-3H3,(H2,30,35).
What are the key properties of [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate?
[4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate has a molecular weight of 534.60 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-1-carbamoyl-4-(dimethylamino)cyclohexyl] 5-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophene-2-carboxylate is sourced from PubChem (CID 90783199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).