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

C20H21F6N5O — CID 71494116

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide
SMILESCN1CCCC(CNC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C20H21F6N5O/c1-30-5-2-3-13(11-30)10-27-17(32)4-6-31-12-28-18(29-31)14-7-15(19(21,22)23)9-16(8-14)20(24,25)26/h4,6-9,12-13H,2-3,5,10-11H2,1H3,(H,27,32)/b6-4-
InChIKeyZIYIOXIGRHCXCD-XQRVVYSFSA-N
MW461.41 g/mol
LogP3.91
Rot. Bonds5

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

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide (PubChem CID 71494116) has the molecular formula C20H21F6N5O and a molecular weight of 461.41 g/mol. Its IUPAC name is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-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-methylpiperidin-3-yl)methyl]prop-2-enamide
PubChem CID71494116
Molecular FormulaC20H21F6N5O
Molecular Weight461.41 g/mol
Exact Mass461.17
IUPAC Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide
SMILESCN1CCCC(CNC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C20H21F6N5O/c1-30-5-2-3-13(11-30)10-27-17(32)4-6-31-12-28-18(29-31)14-7-15(19(21,22)23)9-16(8-14)20(24,25)26/h4,6-9,12-13H,2-3,5,10-11H2,1H3,(H,27,32)/b6-4-
InChIKeyZIYIOXIGRHCXCD-XQRVVYSFSA-N
XLogP3.91
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-methylpiperidin-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-methylpiperidin-3-yl)methyl]prop-2-enamide (CID 71494116) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-3-yl)methyl]prop-2-enamide is CN1CCCC(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-methylpiperidin-3-yl)methyl]prop-2-enamide?
The InChIKey is ZIYIOXIGRHCXCD-XQRVVYSFSA-N. The full InChI is InChI=1S/C20H21F6N5O/c1-30-5-2-3-13(11-30)10-27-17(32)4-6-31-12-28-18(29-31)14-7-15(19(21,22)23)9-16(8-14)20(24,25)26/h4,6-9,12-13H,2-3,5,10-11H2,1H3,(H,27,32)/b6-4-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-3-yl)methyl]prop-2-enamide has a molecular weight of 461.41 g/mol, XLogP of 3.91, 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-methylpiperidin-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 71494116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).