(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide

C19H19F6N5O — CID 71494119

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide
SMILESCN1CCC(CNC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C19H19F6N5O/c1-29-4-2-12(10-29)9-26-16(31)3-5-30-11-27-17(28-30)13-6-14(18(20,21)22)8-15(7-13)19(23,24)25/h3,5-8,11-12H,2,4,9-10H2,1H3,(H,26,31)/b5-3-
InChIKeyBGRZMAMMKOWQPO-HYXAFXHYSA-N
MW447.38 g/mol
LogP3.52
Rot. Bonds5

About (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide (PubChem CID 71494119) has the molecular formula C19H19F6N5O and a molecular weight of 447.38 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide
PubChem CID71494119
Molecular FormulaC19H19F6N5O
Molecular Weight447.38 g/mol
Exact Mass447.15
IUPAC Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide
SMILESCN1CCC(CNC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C19H19F6N5O/c1-29-4-2-12(10-29)9-26-16(31)3-5-30-11-27-17(28-30)13-6-14(18(20,21)22)8-15(7-13)19(23,24)25/h3,5-8,11-12H,2,4,9-10H2,1H3,(H,26,31)/b5-3-
InChIKeyBGRZMAMMKOWQPO-HYXAFXHYSA-N
XLogP3.52
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide?
The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide (CID 71494119) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide is CN1CCC(CNC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1.
What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide?
The InChIKey is BGRZMAMMKOWQPO-HYXAFXHYSA-N. The full InChI is InChI=1S/C19H19F6N5O/c1-29-4-2-12(10-29)9-26-16(31)3-5-30-11-27-17(28-30)13-6-14(18(20,21)22)8-15(7-13)19(23,24)25/h3,5-8,11-12H,2,4,9-10H2,1H3,(H,26,31)/b5-3-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide has a molecular weight of 447.38 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpyrrolidin-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 71494119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).