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

C21H19F3N6O — CID 167364860

IUPAC4-[1-[3-isocyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILES[C-]#[N+]c1cc(C2(c3c[nH]c(C(=O)NC(C)c4ncn[nH]4)c3C)CC2)ccc1C(F)(F)F
InChIInChI=1S/C21H19F3N6O/c1-11-15(9-26-17(11)19(31)29-12(2)18-27-10-28-30-18)20(6-7-20)13-4-5-14(21(22,23)24)16(8-13)25-3/h4-5,8-10,12,26H,6-7H2,1-2H3,(H,29,31)(H,27,28,30)
InChIKeyFPVNSLOHDYIBGN-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.58
Rot. Bonds5

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

4-[1-[3-isocyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 167364860) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 4-[1-[3-isocyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[1-[3-isocyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
PubChem CID167364860
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name4-[1-[3-isocyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
SMILES[C-]#[N+]c1cc(C2(c3c[nH]c(C(=O)NC(C)c4ncn[nH]4)c3C)CC2)ccc1C(F)(F)F
InChIInChI=1S/C21H19F3N6O/c1-11-15(9-26-17(11)19(31)29-12(2)18-27-10-28-30-18)20(6-7-20)13-4-5-14(21(22,23)24)16(8-13)25-3/h4-5,8-10,12,26H,6-7H2,1-2H3,(H,29,31)(H,27,28,30)
InChIKeyFPVNSLOHDYIBGN-UHFFFAOYSA-N
XLogP4.58
TPSA90.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-isocyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[1-[3-isocyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 167364860) is 4-[1-[3-isocyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[1-[3-isocyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[1-[3-isocyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is [C-]#[N+]c1cc(C2(c3c[nH]c(C(=O)NC(C)c4ncn[nH]4)c3C)CC2)ccc1C(F)(F)F.
What is the InChIKey of 4-[1-[3-isocyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
The InChIKey is FPVNSLOHDYIBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-11-15(9-26-17(11)19(31)29-12(2)18-27-10-28-30-18)20(6-7-20)13-4-5-14(21(22,23)24)16(8-13)25-3/h4-5,8-10,12,26H,6-7H2,1-2H3,(H,29,31)(H,27,28,30).
What are the key properties of 4-[1-[3-isocyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?
4-[1-[3-isocyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 4.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-isocyano-4-(trifluoromethyl)phenyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 167364860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).