tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate

C22H26ClF3N4O4S — CID 172513802

IUPACtert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate
SMILESCOC[C@H]1CSc2c(Cl)c(C(F)(F)F)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nc(=O)n1c23
InChIInChI=1S/C22H26ClF3N4O4S/c1-21(2,3)34-20(32)29-7-5-28(6-8-29)18-13-9-14(22(24,25)26)15(23)17-16(13)30(19(31)27-18)12(10-33-4)11-35-17/h9,12H,5-8,10-11H2,1-4H3/t12-/m0/s1
InChIKeyQMIWNXKUXZISDA-LBPRGKRZSA-N
MW534.99 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate

tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate (PubChem CID 172513802) has the molecular formula C22H26ClF3N4O4S and a molecular weight of 534.99 g/mol. Its IUPAC name is tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate
PubChem CID172513802
Molecular FormulaC22H26ClF3N4O4S
Molecular Weight534.99 g/mol
Exact Mass534.13
IUPAC Nametert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate
SMILESCOC[C@H]1CSc2c(Cl)c(C(F)(F)F)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nc(=O)n1c23
InChIInChI=1S/C22H26ClF3N4O4S/c1-21(2,3)34-20(32)29-7-5-28(6-8-29)18-13-9-14(22(24,25)26)15(23)17-16(13)30(19(31)27-18)12(10-33-4)11-35-17/h9,12H,5-8,10-11H2,1-4H3/t12-/m0/s1
InChIKeyQMIWNXKUXZISDA-LBPRGKRZSA-N
XLogP4.42
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.99
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(12S)-8-chloro-12-[(4-methylpiperazin-1-yl)methyl]-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate
CID 164541665
tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 156506921
tert-butyl (2S,6R)-4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 156506923
tert-butyl (2S,6R)-4-[(12S)-8-(3-chloro-4-fluorophenyl)-12-(methoxymethoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 164542401
tert-butyl 4-[(12S)-8-(2,4-difluorophenyl)-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 156507246
8-chloro-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-2,4-dione
CID 166534320
tert-butyl 4-[8-(3-chloro-4-fluorophenyl)-12-methoxy-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
CID 167115500
(12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethyl)-7-methyl-4-(4-prop-2-enoylpiperazin-1-yl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
CID 165041851
(12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164541390
tert-butyl 4-[8-(2,4-difluorophenyl)-12-(2-methoxyethoxy)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
CID 167115557
(12S)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-(4-fluorophenyl)-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164542128
(12S)-8-(5-chloro-2,4-difluorophenyl)-12-(methoxymethoxymethyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 156506799

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate (CID 172513802) is tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate is COC[C@H]1CSc2c(Cl)c(C(F)(F)F)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nc(=O)n1c23.
What is the InChIKey of tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate?
The InChIKey is QMIWNXKUXZISDA-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H26ClF3N4O4S/c1-21(2,3)34-20(32)29-7-5-28(6-8-29)18-13-9-14(22(24,25)26)15(23)17-16(13)30(19(31)27-18)12(10-33-4)11-35-17/h9,12H,5-8,10-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate has a molecular weight of 534.99 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(12S)-8-chloro-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172513802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).