3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide

C18H19F3N6O — CID 164609361

IUPAC3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NC(C)c2ncn[nH]2)c(C)c1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H19F3N6O/c1-9-13(6-12-4-5-14(22-7-12)18(19,20)21)10(2)25-15(9)17(28)26-11(3)16-23-8-24-27-16/h4-5,7-8,11,25H,6H2,1-3H3,(H,26,28)(H,23,24,27)
InChIKeyGEOLZVCKBHGEIN-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.25
Rot. Bonds5

About 3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide

3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 164609361) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID164609361
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)NC(C)c2ncn[nH]2)c(C)c1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C18H19F3N6O/c1-9-13(6-12-4-5-14(22-7-12)18(19,20)21)10(2)25-15(9)17(28)26-11(3)16-23-8-24-27-16/h4-5,7-8,11,25H,6H2,1-3H3,(H,26,28)(H,23,24,27)
InChIKeyGEOLZVCKBHGEIN-UHFFFAOYSA-N
XLogP3.25
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (CID 164609361) is 3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)NC(C)c2ncn[nH]2)c(C)c1Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is GEOLZVCKBHGEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-9-13(6-12-4-5-14(22-7-12)18(19,20)21)10(2)25-15(9)17(28)26-11(3)16-23-8-24-27-16/h4-5,7-8,11,25H,6H2,1-3H3,(H,26,28)(H,23,24,27).
What are the key properties of 3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 392.39 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164609361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).