4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide

C19H22ClF4N7O2 — CID 58040248

IUPAC4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C19H22ClF4N7O2/c1-30(2)18(32)31-7-5-11(6-8-31)25-15-27-16(26-12-3-4-14(21)13(20)9-12)29-17(28-15)33-10-19(22,23)24/h3-4,9,11H,5-8,10H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyMCOBGAUYLDKDHT-UHFFFAOYSA-N
MW491.88 g/mol
LogP3.91
Rot. Bonds6

About 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide

4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 58040248) has the molecular formula C19H22ClF4N7O2 and a molecular weight of 491.88 g/mol. Its IUPAC name is 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID58040248
Molecular FormulaC19H22ClF4N7O2
Molecular Weight491.88 g/mol
Exact Mass491.15
IUPAC Name4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide
SMILESCN(C)C(=O)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1
InChIInChI=1S/C19H22ClF4N7O2/c1-30(2)18(32)31-7-5-11(6-8-31)25-15-27-16(26-12-3-4-14(21)13(20)9-12)29-17(28-15)33-10-19(22,23)24/h3-4,9,11H,5-8,10H2,1-2H3,(H2,25,26,27,28,29)
InChIKeyMCOBGAUYLDKDHT-UHFFFAOYSA-N
XLogP3.91
TPSA95.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.88
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide (CID 58040248) is 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide is CN(C)C(=O)N1CCC(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(OCC(F)(F)F)n2)CC1.
What is the InChIKey of 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is MCOBGAUYLDKDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF4N7O2/c1-30(2)18(32)31-7-5-11(6-8-31)25-15-27-16(26-12-3-4-14(21)13(20)9-12)29-17(28-15)33-10-19(22,23)24/h3-4,9,11H,5-8,10H2,1-2H3,(H2,25,26,27,28,29).
What are the key properties of 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide?
4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 491.88 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-4-fluoroanilino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 58040248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).