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

C19H19F6N5O — CID 71493952

IUPAC(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(piperidin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NCC1CCCNC1
InChIInChI=1S/C19H19F6N5O/c20-18(21,22)14-6-13(7-15(8-14)19(23,24)25)17-28-11-30(29-17)5-3-16(31)27-10-12-2-1-4-26-9-12/h3,5-8,11-12,26H,1-2,4,9-10H2,(H,27,31)/b5-3-
InChIKeyOSIUQBXMNDAWSA-HYXAFXHYSA-N
MW447.38 g/mol
LogP3.57
Rot. Bonds5

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

(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(piperidin-3-ylmethyl)prop-2-enamide (PubChem CID 71493952) 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-(piperidin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(piperidin-3-ylmethyl)prop-2-enamide
PubChem CID71493952
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-(piperidin-3-ylmethyl)prop-2-enamide
SMILESO=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NCC1CCCNC1
InChIInChI=1S/C19H19F6N5O/c20-18(21,22)14-6-13(7-15(8-14)19(23,24)25)17-28-11-30(29-17)5-3-16(31)27-10-12-2-1-4-26-9-12/h3,5-8,11-12,26H,1-2,4,9-10H2,(H,27,31)/b5-3-
InChIKeyOSIUQBXMNDAWSA-HYXAFXHYSA-N
XLogP3.57
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 71496742
(2e)-3-{3-[3,5-Bis(Trifluoromethyl)phenyl]-1h-1,2,4-Triazol-1-Yl}-1-(3,3-Difluoroazetidin-1-Yl)prop-2-En-1-One
CID 71493501
2-((3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)methyl)-1-(3,3-difluoroazetidin-1-yl)prop-2-en-1-one
CID 86294537
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(2,3-difluorophenyl)prop-2-enamide
CID 168269958
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-(3,4,5-trifluorophenyl)prop-2-enamide
CID 168287554
(E)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide
CID 86580779
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(3,3-difluorocyclobutyl)prop-2-enamide
CID 177380409
CID 77992924
CID 77992924
(Z)-N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylamide
CID 176732636
2-(3-methylphenyl)-5-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}pyrimidin-4-ol
CID 70711176
1-{[1-(1-methylpiperidin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]methyl}pyrimidine-2,4(1H,3H)-dione
CID 72856627
N-{4-[1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]benzyl}-2-methylpropanamide
CID 72908008

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(piperidin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(piperidin-3-ylmethyl)prop-2-enamide (CID 71493952) is (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(piperidin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(piperidin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(piperidin-3-ylmethyl)prop-2-enamide is O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NCC1CCCNC1.
What is the InChIKey of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(piperidin-3-ylmethyl)prop-2-enamide?
The InChIKey is OSIUQBXMNDAWSA-HYXAFXHYSA-N. The full InChI is InChI=1S/C19H19F6N5O/c20-18(21,22)14-6-13(7-15(8-14)19(23,24)25)17-28-11-30(29-17)5-3-16(31)27-10-12-2-1-4-26-9-12/h3,5-8,11-12,26H,1-2,4,9-10H2,(H,27,31)/b5-3-.
What are the key properties of (Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(piperidin-3-ylmethyl)prop-2-enamide?
(Z)-3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(piperidin-3-ylmethyl)prop-2-enamide has a molecular weight of 447.38 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 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-(piperidin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 71493952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).