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

C28H29ClF4N4O4S — CID 167115500

IUPACtert-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
SMILESCOC1CSc2c(-c3ccc(F)c(Cl)c3)c(C(F)(F)F)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nc(=O)n(c23)C1
InChIInChI=1S/C28H29ClF4N4O4S/c1-27(2,3)41-26(39)36-9-7-35(8-10-36)24-17-12-18(28(31,32)33)21(15-5-6-20(30)19(29)11-15)23-22(17)37(25(38)34-24)13-16(40-4)14-42-23/h5-6,11-12,16H,7-10,13-14H2,1-4H3
InChIKeyLWYXIRWFOMMLDJ-UHFFFAOYSA-N
MW629.08 g/mol
LogP6.05
Rot. Bonds3

About 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

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 (PubChem CID 167115500) has the molecular formula C28H29ClF4N4O4S and a molecular weight of 629.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID167115500
Molecular FormulaC28H29ClF4N4O4S
Molecular Weight629.08 g/mol
Exact Mass628.15
IUPAC Nametert-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
SMILESCOC1CSc2c(-c3ccc(F)c(Cl)c3)c(C(F)(F)F)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nc(=O)n(c23)C1
InChIInChI=1S/C28H29ClF4N4O4S/c1-27(2,3)41-26(39)36-9-7-35(8-10-36)24-17-12-18(28(31,32)33)21(15-5-6-20(30)19(29)11-15)23-22(17)37(25(38)34-24)13-16(40-4)14-42-23/h5-6,11-12,16H,7-10,13-14H2,1-4H3
InChIKeyLWYXIRWFOMMLDJ-UHFFFAOYSA-N
XLogP6.05
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.08
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

tert-butyl 4-[(12R)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
CID 156521185
8-(3-chloro-4-fluorophenyl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 167115608
(12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 164541317
8-(3-chloro-4-fluorophenyl)-12-[2-(dimethylamino)ethoxy]-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520517
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
8-(3-chloro-4-fluorophenyl)-12-hydroxy-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156519813
8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-methoxyethoxy)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520142
(12R)-4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-8-(4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
CID 156520184
(12R)-8-(3-chloro-4-fluorophenyl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-5,7,9(14)-triene-2,4-dione
CID 164541432
tert-butyl (3S)-4-[(12S)-7-chloro-8-(5-chloro-2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 164542002
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 (3S)-4-[(12S)-7-chloro-8-(2,4-difluorophenyl)-12-methoxy-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-3-methylpiperazine-1-carboxylate
CID 156520994

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1CSc2c(-c3ccc(F)c(Cl)c3)c(C(F)(F)F)cc3c(N4CCN(C(=O)OC(C)(C)C)CC4)nc(=O)n(c23)C1.
What is the InChIKey of 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?
The InChIKey is LWYXIRWFOMMLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF4N4O4S/c1-27(2,3)41-26(39)36-9-7-35(8-10-36)24-17-12-18(28(31,32)33)21(15-5-6-20(30)19(29)11-15)23-22(17)37(25(38)34-24)13-16(40-4)14-42-23/h5-6,11-12,16H,7-10,13-14H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 629.08 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167115500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).