N-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide

C27H23F3N6O3S — CID 178011921

IUPACN-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide
SMILESCCn1c(-c2ccc(-n3c(C)nn(C)c3=O)cc2)cc2sc(C(F)(F)F)c(C(=O)Nc3cccc(C(N)=O)c3)c21
InChIInChI=1S/C27H23F3N6O3S/c1-4-35-19(15-8-10-18(11-9-15)36-14(2)33-34(3)26(36)39)13-20-22(35)21(23(40-20)27(28,29)30)25(38)32-17-7-5-6-16(12-17)24(31)37/h5-13H,4H2,1-3H3,(H2,31,37)(H,32,38)
InChIKeyLOKILLQCHQNZLB-UHFFFAOYSA-N
MW568.58 g/mol
LogP4.95
Rot. Bonds6

About N-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide

N-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide (PubChem CID 178011921) has the molecular formula C27H23F3N6O3S and a molecular weight of 568.58 g/mol. Its IUPAC name is N-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide
PubChem CID178011921
Molecular FormulaC27H23F3N6O3S
Molecular Weight568.58 g/mol
Exact Mass568.15
IUPAC NameN-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide
SMILESCCn1c(-c2ccc(-n3c(C)nn(C)c3=O)cc2)cc2sc(C(F)(F)F)c(C(=O)Nc3cccc(C(N)=O)c3)c21
InChIInChI=1S/C27H23F3N6O3S/c1-4-35-19(15-8-10-18(11-9-15)36-14(2)33-34(3)26(36)39)13-20-22(35)21(23(40-20)27(28,29)30)25(38)32-17-7-5-6-16(12-17)24(31)37/h5-13H,4H2,1-3H3,(H2,31,37)(H,32,38)
InChIKeyLOKILLQCHQNZLB-UHFFFAOYSA-N
XLogP4.95
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.58
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 174253265
2-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-1-(2-methoxyethyl)-N-(6-methoxy-2-pyridinyl)-5-(trifluoromethyl)indole-7-carboxamide
CID 171714309
3-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzene-1,3-dicarboxamide
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CID 178011845
N-(3-carbamoylphenyl)-8-methyl-7-[4-(1-methyl-5-oxo-1,2,4-triazol-4-yl)phenyl]pyrrolo[1,2-a]pyrazine-1-carboxamide
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N-(3-carbamoylphenyl)-2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxamide
CID 46662250
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Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide?
The IUPAC name of N-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide (CID 178011921) is N-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide?
The canonical SMILES for N-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide is CCn1c(-c2ccc(-n3c(C)nn(C)c3=O)cc2)cc2sc(C(F)(F)F)c(C(=O)Nc3cccc(C(N)=O)c3)c21.
What is the InChIKey of N-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide?
The InChIKey is LOKILLQCHQNZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O3S/c1-4-35-19(15-8-10-18(11-9-15)36-14(2)33-34(3)26(36)39)13-20-22(35)21(23(40-20)27(28,29)30)25(38)32-17-7-5-6-16(12-17)24(31)37/h5-13H,4H2,1-3H3,(H2,31,37)(H,32,38).
What are the key properties of N-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide?
N-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide has a molecular weight of 568.58 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoylphenyl)-5-[4-(1,3-dimethyl-5-oxo-1,2,4-triazol-4-yl)phenyl]-4-ethyl-2-(trifluoromethyl)thieno[3,2-b]pyrrole-3-carboxamide is sourced from PubChem (CID 178011921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).