N-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide

C22H23F4N9O2 — CID 174103001

IUPACN-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
SMILESCN/C=C\C(N)=Nc1ncnc(-c2ccc(CNC(=O)c3noc(C(C)(C)C)n3)c(C(F)(F)F)c2F)n1
InChIInChI=1S/C22H23F4N9O2/c1-21(2,3)19-33-17(35-37-19)18(36)29-9-11-5-6-12(15(23)14(11)22(24,25)26)16-30-10-31-20(34-16)32-13(27)7-8-28-4/h5-8,10,28H,9H2,1-4H3,(H,29,36)(H2,27,30,31,32,34)/b8-7-
InChIKeyYRBNGECQNXMQGL-FPLPWBNLSA-N
MW521.48 g/mol
LogP3.03
Rot. Bonds7

About N-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide

N-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide (PubChem CID 174103001) has the molecular formula C22H23F4N9O2 and a molecular weight of 521.48 g/mol. Its IUPAC name is N-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
PubChem CID174103001
Molecular FormulaC22H23F4N9O2
Molecular Weight521.48 g/mol
Exact Mass521.19
IUPAC NameN-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide
SMILESCN/C=C\C(N)=Nc1ncnc(-c2ccc(CNC(=O)c3noc(C(C)(C)C)n3)c(C(F)(F)F)c2F)n1
InChIInChI=1S/C22H23F4N9O2/c1-21(2,3)19-33-17(35-37-19)18(36)29-9-11-5-6-12(15(23)14(11)22(24,25)26)16-30-10-31-20(34-16)32-13(27)7-8-28-4/h5-8,10,28H,9H2,1-4H3,(H,29,36)(H2,27,30,31,32,34)/b8-7-
InChIKeyYRBNGECQNXMQGL-FPLPWBNLSA-N
XLogP3.03
TPSA157.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of N-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide (CID 174103001) is N-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for N-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide is CN/C=C\C(N)=Nc1ncnc(-c2ccc(CNC(=O)c3noc(C(C)(C)C)n3)c(C(F)(F)F)c2F)n1.
What is the InChIKey of N-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is YRBNGECQNXMQGL-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H23F4N9O2/c1-21(2,3)19-33-17(35-37-19)18(36)29-9-11-5-6-12(15(23)14(11)22(24,25)26)16-30-10-31-20(34-16)32-13(27)7-8-28-4/h5-8,10,28H,9H2,1-4H3,(H,29,36)(H2,27,30,31,32,34)/b8-7-.
What are the key properties of N-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide?
N-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 521.48 g/mol, XLogP of 3.03, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[[(Z)-1-amino-3-(methylamino)prop-2-enylidene]amino]-1,3,5-triazin-2-yl]-3-fluoro-2-(trifluoromethyl)phenyl]methyl]-5-tert-butyl-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 174103001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).