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

C18H17F4N5O — CID 164615397

IUPAC4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(C(F)(F)F)cc2F)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C18H17F4N5O/c1-9-12(5-11-3-4-13(6-14(11)19)18(20,21)22)7-23-15(9)17(28)26-10(2)16-24-8-25-27-16/h3-4,6-8,10,23H,5H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyOVNWCGWYTIVOHJ-UHFFFAOYSA-N
MW395.36 g/mol
LogP3.68
Rot. Bonds5

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

4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 164615397) has the molecular formula C18H17F4N5O and a molecular weight of 395.36 g/mol. Its IUPAC name is 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID164615397
Molecular FormulaC18H17F4N5O
Molecular Weight395.36 g/mol
Exact Mass395.14
IUPAC Name4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(C(F)(F)F)cc2F)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C18H17F4N5O/c1-9-12(5-11-3-4-13(6-14(11)19)18(20,21)22)7-23-15(9)17(28)26-10(2)16-24-8-25-27-16/h3-4,6-8,10,23H,5H2,1-2H3,(H,26,28)(H,24,25,27)
InChIKeyOVNWCGWYTIVOHJ-UHFFFAOYSA-N
XLogP3.68
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.36
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 164615397) is 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is Cc1c(Cc2ccc(C(F)(F)F)cc2F)c[nH]c1C(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is OVNWCGWYTIVOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N5O/c1-9-12(5-11-3-4-13(6-14(11)19)18(20,21)22)7-23-15(9)17(28)26-10(2)16-24-8-25-27-16/h3-4,6-8,10,23H,5H2,1-2H3,(H,26,28)(H,24,25,27).
What are the key properties of 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 395.36 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164615397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).