tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate

C30H35F3N6O5 — CID 166141045

IUPACtert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate
SMILESCc1c(C2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H35F3N6O5/c1-18-24(19-9-13-37(14-10-19)28(42)44-29(2,3)4)26(41)39-27(35-25(36-39)20-11-15-43-16-12-20)38(18)17-23(40)34-22-7-5-21(6-8-22)30(31,32)33/h5-8,11,19H,9-10,12-17H2,1-4H3,(H,34,40)
InChIKeyDNLAELHGOCCCEC-UHFFFAOYSA-N
MW616.64 g/mol
LogP4.78
Rot. Bonds5

About tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate

tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate (PubChem CID 166141045) has the molecular formula C30H35F3N6O5 and a molecular weight of 616.64 g/mol. Its IUPAC name is tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate
PubChem CID166141045
Molecular FormulaC30H35F3N6O5
Molecular Weight616.64 g/mol
Exact Mass616.26
IUPAC Nametert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate
SMILESCc1c(C2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H35F3N6O5/c1-18-24(19-9-13-37(14-10-19)28(42)44-29(2,3)4)26(41)39-27(35-25(36-39)20-11-15-43-16-12-20)38(18)17-23(40)34-22-7-5-21(6-8-22)30(31,32)33/h5-8,11,19H,9-10,12-17H2,1-4H3,(H,34,40)
InChIKeyDNLAELHGOCCCEC-UHFFFAOYSA-N
XLogP4.78
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.64
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166140670
tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 175813664
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5,6-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177322549
tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 176907294
2-[6-[4-(3-cyano-1H-pyrazole-5-carbonyl)piperazin-1-yl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 171623048
2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 171623056
tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 175813682
tert-butyl 4-[12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
CID 171513540
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177322530
2-[6-[1-(3,4-difluoro-2-hydroxybenzoyl)piperidin-4-yl]-2-(2-hydroxyethylamino)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 174322464
tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate
CID 177162442
tert-butyl 4-[4-[2-[2-chloro-5-fluoro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140725

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate (CID 166141045) is tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate is Cc1c(C2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate?
The InChIKey is DNLAELHGOCCCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N6O5/c1-18-24(19-9-13-37(14-10-19)28(42)44-29(2,3)4)26(41)39-27(35-25(36-39)20-11-15-43-16-12-20)38(18)17-23(40)34-22-7-5-21(6-8-22)30(31,32)33/h5-8,11,19H,9-10,12-17H2,1-4H3,(H,34,40).
What are the key properties of tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate has a molecular weight of 616.64 g/mol, XLogP of 4.78, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166141045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).