3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide

C23H25F3N4O5S — CID 163200693

IUPAC3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OCC(F)(F)F)ncn2)CCS(=O)(=O)CC1
InChIInChI=1S/C23H25F3N4O5S/c1-21(2)15-10-14(19(31)29-22(3)6-8-36(33,34)9-7-22)4-5-16(15)30(20(21)32)17-11-18(28-13-27-17)35-12-23(24,25)26/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,29,31)
InChIKeyRKUHUXCCIQSUFV-UHFFFAOYSA-N
MW526.54 g/mol
LogP3.07
Rot. Bonds5

About 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide

3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide (PubChem CID 163200693) has the molecular formula C23H25F3N4O5S and a molecular weight of 526.54 g/mol. Its IUPAC name is 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide
PubChem CID163200693
Molecular FormulaC23H25F3N4O5S
Molecular Weight526.54 g/mol
Exact Mass526.15
IUPAC Name3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide
SMILESCC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OCC(F)(F)F)ncn2)CCS(=O)(=O)CC1
InChIInChI=1S/C23H25F3N4O5S/c1-21(2)15-10-14(19(31)29-22(3)6-8-36(33,34)9-7-22)4-5-16(15)30(20(21)32)17-11-18(28-13-27-17)35-12-23(24,25)26/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,29,31)
InChIKeyRKUHUXCCIQSUFV-UHFFFAOYSA-N
XLogP3.07
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide?
The IUPAC name of 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide (CID 163200693) is 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide.
What is the SMILES notation for 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide?
The canonical SMILES for 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide is CC1(NC(=O)c2ccc3c(c2)C(C)(C)C(=O)N3c2cc(OCC(F)(F)F)ncn2)CCS(=O)(=O)CC1.
What is the InChIKey of 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide?
The InChIKey is RKUHUXCCIQSUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O5S/c1-21(2)15-10-14(19(31)29-22(3)6-8-36(33,34)9-7-22)4-5-16(15)30(20(21)32)17-11-18(28-13-27-17)35-12-23(24,25)26/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,29,31).
What are the key properties of 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide?
3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide has a molecular weight of 526.54 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(4-methyl-1,1-dioxothian-4-yl)-2-oxo-1-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]indole-5-carboxamide is sourced from PubChem (CID 163200693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).