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

C20H20F3N5O — CID 164616179

IUPAC3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(C2(c3cccc(C(F)(F)F)c3)CC2)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C20H20F3N5O/c1-11-15(9-24-16(11)18(29)27-12(2)17-25-10-26-28-17)19(6-7-19)13-4-3-5-14(8-13)20(21,22)23/h3-5,8-10,12,24H,6-7H2,1-2H3,(H,27,29)(H,25,26,28)
InChIKeyGSGCJODDWZJPFV-UHFFFAOYSA-N
MW403.41 g/mol
LogP4.03
Rot. Bonds5

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

3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide (PubChem CID 164616179) has the molecular formula C20H20F3N5O and a molecular weight of 403.41 g/mol. Its IUPAC name is 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide
PubChem CID164616179
Molecular FormulaC20H20F3N5O
Molecular Weight403.41 g/mol
Exact Mass403.16
IUPAC Name3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(C2(c3cccc(C(F)(F)F)c3)CC2)c[nH]c1C(=O)NC(C)c1ncn[nH]1
InChIInChI=1S/C20H20F3N5O/c1-11-15(9-24-16(11)18(29)27-12(2)17-25-10-26-28-17)19(6-7-19)13-4-3-5-14(8-13)20(21,22)23/h3-5,8-10,12,24H,6-7H2,1-2H3,(H,27,29)(H,25,26,28)
InChIKeyGSGCJODDWZJPFV-UHFFFAOYSA-N
XLogP4.03
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide (CID 164616179) is 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide is Cc1c(C2(c3cccc(C(F)(F)F)c3)CC2)c[nH]c1C(=O)NC(C)c1ncn[nH]1.
What is the InChIKey of 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide?
The InChIKey is GSGCJODDWZJPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O/c1-11-15(9-24-16(11)18(29)27-12(2)17-25-10-26-28-17)19(6-7-19)13-4-3-5-14(8-13)20(21,22)23/h3-5,8-10,12,24H,6-7H2,1-2H3,(H,27,29)(H,25,26,28).
What are the key properties of 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide?
3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide has a molecular weight of 403.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[3-(trifluoromethyl)phenyl]cyclopropyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164616179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).