3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide

C25H32F3N9O2 — CID 166452612

IUPAC3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N2CCCC(N3CCN(CC(F)(F)F)C3=O)C2)nc1Nc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C25H32F3N9O2/c26-25(27,28)15-36-12-13-37(24(36)39)19-2-1-11-35(14-19)23-32-22(20(21(29)38)33-34-23)31-18-5-3-16(4-6-18)17-7-9-30-10-8-17/h3-6,17,19,30H,1-2,7-15H2,(H2,29,38)(H,31,32,34)
InChIKeyJDPOVWPDUWDQKS-UHFFFAOYSA-N
MW547.59 g/mol
LogP2.45
Rot. Bonds7

About 3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide

3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide (PubChem CID 166452612) has the molecular formula C25H32F3N9O2 and a molecular weight of 547.59 g/mol. Its IUPAC name is 3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide
PubChem CID166452612
Molecular FormulaC25H32F3N9O2
Molecular Weight547.59 g/mol
Exact Mass547.26
IUPAC Name3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide
SMILESNC(=O)c1nnc(N2CCCC(N3CCN(CC(F)(F)F)C3=O)C2)nc1Nc1ccc(C2CCNCC2)cc1
InChIInChI=1S/C25H32F3N9O2/c26-25(27,28)15-36-12-13-37(24(36)39)19-2-1-11-35(14-19)23-32-22(20(21(29)38)33-34-23)31-18-5-3-16(4-6-18)17-7-9-30-10-8-17/h3-6,17,19,30H,1-2,7-15H2,(H2,29,38)(H,31,32,34)
InChIKeyJDPOVWPDUWDQKS-UHFFFAOYSA-N
XLogP2.45
TPSA132.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide with MolForge

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Related Compounds

3-[3-[3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide
CID 166452835
5-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-3-(4-piperidin-4-ylanilino)pyrazine-2-carboxamide
CID 118114824
3-[3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-5-[4-(4-oxopiperidin-1-yl)anilino]-1,2,4-triazine-6-carboxamide
CID 166452745
3-[4-(1-cyclobutylpiperidin-4-yl)anilino]-5-[(3R)-3-(3-cyclopropyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazine-2-carboxamide
CID 118114448
5-[4-(1-formylpiperidin-4-yl)anilino]-3-[(3S)-3-(2-oxo-2-piperidin-1-ylethyl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 153014316
5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3-fluoropyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-3-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 166452610
5-[4-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 167282439
3-(4-piperidin-4-ylanilino)-5-[3-(trifluoromethyl)pyrazol-1-yl]pyrazine-2-carboxamide
CID 146558901
5-[4-[1-[[1-[3-(2,6-dioxopiperidin-3-yl)-1-methyl-2-oxo-3,4-dihydroquinolin-7-yl]piperidin-4-yl]methyl]piperidin-4-yl]anilino]-3-[3-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 167282518
5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide
CID 171108232
3-[3-(4-tert-butylanilino)piperidin-1-yl]-5-(4-methylanilino)-1,2,4-triazine-6-carboxamide
CID 118143159
4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]benzoic acid
CID 146558558

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide (CID 166452612) is 3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide is NC(=O)c1nnc(N2CCCC(N3CCN(CC(F)(F)F)C3=O)C2)nc1Nc1ccc(C2CCNCC2)cc1.
What is the InChIKey of 3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide?
The InChIKey is JDPOVWPDUWDQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N9O2/c26-25(27,28)15-36-12-13-37(24(36)39)19-2-1-11-35(14-19)23-32-22(20(21(29)38)33-34-23)31-18-5-3-16(4-6-18)17-7-9-30-10-8-17/h3-6,17,19,30H,1-2,7-15H2,(H2,29,38)(H,31,32,34).
What are the key properties of 3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide?
3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide has a molecular weight of 547.59 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-oxo-3-(2,2,2-trifluoroethyl)imidazolidin-1-yl]piperidin-1-yl]-5-(4-piperidin-4-ylanilino)-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 166452612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).