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

C30H33ClF3N7O5 — CID 171513540

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCN(c2c3n(c4nc(C5=CCOCC5)nn4c2=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)CC3)CC1
InChIInChI=1S/C30H33ClF3N7O5/c1-29(2,3)46-28(44)39-12-10-38(11-13-39)23-21-6-7-22(25(42)35-20-5-4-18(16-19(20)31)30(32,33)34)40(21)27-36-24(37-41(27)26(23)43)17-8-14-45-15-9-17/h4-5,8,16,22H,6-7,9-15H2,1-3H3,(H,35,42)
InChIKeyMXORZOVFVJRWOV-UHFFFAOYSA-N
MW664.09 g/mol
LogP4.55
Rot. Bonds4

About 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

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 (PubChem CID 171513540) has the molecular formula C30H33ClF3N7O5 and a molecular weight of 664.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID171513540
Molecular FormulaC30H33ClF3N7O5
Molecular Weight664.09 g/mol
Exact Mass663.22
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCN(c2c3n(c4nc(C5=CCOCC5)nn4c2=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)CC3)CC1
InChIInChI=1S/C30H33ClF3N7O5/c1-29(2,3)46-28(44)39-12-10-38(11-13-39)23-21-6-7-22(25(42)35-20-5-4-18(16-19(20)31)30(32,33)34)40(21)27-36-24(37-41(27)26(23)43)17-8-14-45-15-9-17/h4-5,8,16,22H,6-7,9-15H2,1-3H3,(H,35,42)
InChIKeyMXORZOVFVJRWOV-UHFFFAOYSA-N
XLogP4.55
TPSA123.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.09
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

(12R)-8-[4-(4-chloro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-4-(3,6-dihydro-2H-pyran-4-yl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513677
tert-butyl 4-[(10S,12S)-12-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]-4-(2,3-dihydro-1-benzofuran-5-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
CID 178022103
(10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(3R)-3-methylpiperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513605
(10R,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513645
(10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(4-fluoro-3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513610
(10S,12S)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-[7-(methoxymethoxy)-2,3-dihydrofuro[3,2-c]pyridine-6-carbonyl]piperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513682
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
tert-butyl 4-[(10R,12R)-12-[[2-chloro-4-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]-10-methyl-7-oxo-4-(2,3,4,7-tetrahydrooxepin-6-yl)-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-trien-8-yl]piperazine-1-carboxylate
CID 178022097
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
(10S,12R)-N-[2-chloro-4-(trifluoromethyl)phenyl]-4-(3,6-dihydro-2H-pyran-4-yl)-8-[(3R)-4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-3-methylpiperazin-1-yl]-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513657
(10R,12S)-4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-10-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxamide
CID 171513581
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCN(c2c3n(c4nc(C5=CCOCC5)nn4c2=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)CC3)CC1.
What is the InChIKey of 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?
The InChIKey is MXORZOVFVJRWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF3N7O5/c1-29(2,3)46-28(44)39-12-10-38(11-13-39)23-21-6-7-22(25(42)35-20-5-4-18(16-19(20)31)30(32,33)34)40(21)27-36-24(37-41(27)26(23)43)17-8-14-45-15-9-17/h4-5,8,16,22H,6-7,9-15H2,1-3H3,(H,35,42).
What are the key properties of 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?
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 has a molecular weight of 664.09 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171513540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).