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

C24H30ClF3N4O4S — CID 156506923

IUPACtert-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
SMILESCOC[C@H]1CSc2c(Cl)c(C(F)(F)F)cc3c(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)nc(=O)n1c23
InChIInChI=1S/C24H30ClF3N4O4S/c1-12-8-30(9-13(2)31(12)22(34)36-23(3,4)5)20-15-7-16(24(26,27)28)17(25)19-18(15)32(21(33)29-20)14(10-35-6)11-37-19/h7,12-14H,8-11H2,1-6H3/t12-,13+,14-/m0/s1
InChIKeyCAWXCOCLSYXGNS-MJBXVCDLSA-N
MW563.04 g/mol
LogP5.20
Rot. Bonds3

About 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

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 (PubChem CID 156506923) has the molecular formula C24H30ClF3N4O4S and a molecular weight of 563.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID156506923
Molecular FormulaC24H30ClF3N4O4S
Molecular Weight563.04 g/mol
Exact Mass562.16
IUPAC Nametert-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
SMILESCOC[C@H]1CSc2c(Cl)c(C(F)(F)F)cc3c(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)nc(=O)n1c23
InChIInChI=1S/C24H30ClF3N4O4S/c1-12-8-30(9-13(2)31(12)22(34)36-23(3,4)5)20-15-7-16(24(26,27)28)17(25)19-18(15)32(21(33)29-20)14(10-35-6)11-37-19/h7,12-14H,8-11H2,1-6H3/t12-,13+,14-/m0/s1
InChIKeyCAWXCOCLSYXGNS-MJBXVCDLSA-N
XLogP5.20
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.04
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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 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
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
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
(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-[(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
(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
tert-butyl (2S,6R)-4-[(12S)-8-chloro-12-(3-fluoro-4-pyridinyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 169267817
(12S)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-8-(5-methylthiophen-2-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 166145853
tert-butyl (2S,6R)-4-[8-(4-fluorophenyl)-12-(methoxymethyl)-2-oxo-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazine-1-carboxylate
CID 164542321
(12S)-8-(3-bromophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(methoxymethyl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 164542257
tert-butyl (2S,6R)-4-[(12S)-8-(2,4-difluorophenyl)-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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 164541684

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@H]1CSc2c(Cl)c(C(F)(F)F)cc3c(N4C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C4)nc(=O)n1c23.
What is the InChIKey of 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?
The InChIKey is CAWXCOCLSYXGNS-MJBXVCDLSA-N. The full InChI is InChI=1S/C24H30ClF3N4O4S/c1-12-8-30(9-13(2)31(12)22(34)36-23(3,4)5)20-15-7-16(24(26,27)28)17(25)19-18(15)32(21(33)29-20)14(10-35-6)11-37-19/h7,12-14H,8-11H2,1-6H3/t12-,13+,14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 563.04 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156506923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).