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

C20H21F6N5O — CID 71494115

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide
SMILESCN1CCC(CNC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C20H21F6N5O/c1-30-5-2-13(3-6-30)11-27-17(32)4-7-31-12-28-18(29-31)14-8-15(19(21,22)23)10-16(9-14)20(24,25)26/h4,7-10,12-13H,2-3,5-6,11H2,1H3,(H,27,32)/b7-4-
InChIKeyOWMSCJJTPFKDMN-DAXSKMNVSA-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-4-yl)methyl]prop-2-enamide

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide (PubChem CID 71494115) 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-4-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-4-yl)methyl]prop-2-enamide
PubChem CID71494115
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-4-yl)methyl]prop-2-enamide
SMILESCN1CCC(CNC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C20H21F6N5O/c1-30-5-2-13(3-6-30)11-27-17(32)4-7-31-12-28-18(29-31)14-8-15(19(21,22)23)10-16(9-14)20(24,25)26/h4,7-10,12-13H,2-3,5-6,11H2,1H3,(H,27,32)/b7-4-
InChIKeyOWMSCJJTPFKDMN-DAXSKMNVSA-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-4-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-4-yl)methyl]prop-2-enamide (CID 71494115) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-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-4-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-4-yl)methyl]prop-2-enamide is CN1CCC(CNC(=O)/C=C\n2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide?
The InChIKey is OWMSCJJTPFKDMN-DAXSKMNVSA-N. The full InChI is InChI=1S/C20H21F6N5O/c1-30-5-2-13(3-6-30)11-27-17(32)4-7-31-12-28-18(29-31)14-8-15(19(21,22)23)10-16(9-14)20(24,25)26/h4,7-10,12-13H,2-3,5-6,11H2,1H3,(H,27,32)/b7-4-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-yl)methyl]prop-2-enamide?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-[(1-methylpiperidin-4-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-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 71494115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).