N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

C23H17F6N3O3 — CID 162662676

IUPACN-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESO=C(N/N=C/c1ccc[nH]1)C1CC1(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H17F6N3O3/c24-22(25,26)34-17-7-3-14(4-8-17)21(15-5-9-18(10-6-15)35-23(27,28)29)12-19(21)20(33)32-31-13-16-2-1-11-30-16/h1-11,13,19,30H,12H2,(H,32,33)/b31-13+
InChIKeyPNVCUPJXEPOSCJ-IURWMYGYSA-N
MW497.40 g/mol
LogP5.27
Rot. Bonds7

About N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (PubChem CID 162662676) has the molecular formula C23H17F6N3O3 and a molecular weight of 497.40 g/mol. Its IUPAC name is N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
PubChem CID162662676
Molecular FormulaC23H17F6N3O3
Molecular Weight497.40 g/mol
Exact Mass497.12
IUPAC NameN-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESO=C(N/N=C/c1ccc[nH]1)C1CC1(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H17F6N3O3/c24-22(25,26)34-17-7-3-14(4-8-17)21(15-5-9-18(10-6-15)35-23(27,28)29)12-19(21)20(33)32-31-13-16-2-1-11-30-16/h1-11,13,19,30H,12H2,(H,32,33)/b31-13+
InChIKeyPNVCUPJXEPOSCJ-IURWMYGYSA-N
XLogP5.27
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.40
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (CID 162662676) is N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is O=C(N/N=C/c1ccc[nH]1)C1CC1(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The InChIKey is PNVCUPJXEPOSCJ-IURWMYGYSA-N. The full InChI is InChI=1S/C23H17F6N3O3/c24-22(25,26)34-17-7-3-14(4-8-17)21(15-5-9-18(10-6-15)35-23(27,28)29)12-19(21)20(33)32-31-13-16-2-1-11-30-16/h1-11,13,19,30H,12H2,(H,32,33)/b31-13+.
What are the key properties of N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide has a molecular weight of 497.40 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1H-pyrrol-2-ylmethylideneamino]-2,2-bis[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162662676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).