[(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate

C19H22F3N3O4 — CID 122691050

IUPAC[(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate
SMILESNC(=O)O[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C19H22F3N3O4/c20-19(21,22)13-5-3-4-12(10-13)11-14-7-8-16(26)24-9-2-1-6-15(17(27)25-14)29-18(23)28/h3-5,7-8,10,14-15H,1-2,6,9,11H2,(H2,23,28)(H,24,26)(H,25,27)/b8-7+/t14-,15+/m1/s1
InChIKeyVIWIFGPSMUSSSD-PEGRTIRESA-N
MW413.40 g/mol
LogP2.05
Rot. Bonds3

About [(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate

[(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate (PubChem CID 122691050) has the molecular formula C19H22F3N3O4 and a molecular weight of 413.40 g/mol. Its IUPAC name is [(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate.

Molecular Properties

Compound Name[(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate
PubChem CID122691050
Molecular FormulaC19H22F3N3O4
Molecular Weight413.40 g/mol
Exact Mass413.16
IUPAC Name[(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate
SMILESNC(=O)O[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C19H22F3N3O4/c20-19(21,22)13-5-3-4-12(10-13)11-14-7-8-16(26)24-9-2-1-6-15(17(27)25-14)29-18(23)28/h3-5,7-8,10,14-15H,1-2,6,9,11H2,(H2,23,28)(H,24,26)(H,25,27)/b8-7+/t14-,15+/m1/s1
InChIKeyVIWIFGPSMUSSSD-PEGRTIRESA-N
XLogP2.05
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate with MolForge

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Related Compounds

methyl (2S)-2-[[1-[[(3E,5S,8S)-5-[(3-fluorophenyl)methyl]-2,7-dioxo-1,6-diazacyclododec-3-en-8-yl]amino]-1-oxo-3-[3-(trifluoromethyl)phenyl]propan-2-yl]carbamoylamino]-3-methylbutanoate
CID 154983147
3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one
CID 43199156
1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
3-[3-(trifluoromethyl)phenoxy]piperidin-2-one
CID 138484952
(2S)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119679731
N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide
CID 64562207
[2-(cyclooctylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 35564776
1-[[3-(trifluoromethyl)phenyl]methyl]-1,3-diazinan-2-one
CID 12678600
1-chloro-2-[[3-(trifluoromethyl)phenyl]methyl]cycloheptane
CID 63459682
N-(2-amino-2-oxoethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]cyclopentanecarboxamide
CID 144887966
2-[(2R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-yl]acetamide
CID 52813145
2-methyl-N'-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxypropanimidamide
CID 102561770

Frequently Asked Questions

What is the IUPAC name of [(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate?
The IUPAC name of [(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate (CID 122691050) is [(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate.
What is the SMILES notation for [(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate?
The canonical SMILES for [(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate is NC(=O)O[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2cccc(C(F)(F)F)c2)NC1=O.
What is the InChIKey of [(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate?
The InChIKey is VIWIFGPSMUSSSD-PEGRTIRESA-N. The full InChI is InChI=1S/C19H22F3N3O4/c20-19(21,22)13-5-3-4-12(10-13)11-14-7-8-16(26)24-9-2-1-6-15(17(27)25-14)29-18(23)28/h3-5,7-8,10,14-15H,1-2,6,9,11H2,(H2,23,28)(H,24,26)(H,25,27)/b8-7+/t14-,15+/m1/s1.
What are the key properties of [(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate?
[(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate has a molecular weight of 413.40 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5S,8S)-2,7-dioxo-5-[[3-(trifluoromethyl)phenyl]methyl]-1,6-diazacyclododec-3-en-8-yl] carbamate is sourced from PubChem (CID 122691050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).