cis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

C28H39F3N6O7 — CID 177455984

IUPACcis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESO=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)C(C(=O)NO)CCCO1
InChIInChI=1S/C28H39F3N6O7/c29-28(30,31)19-6-3-5-18(15-19)16-21-20(25(40)36-43)7-4-14-44-27(42)33-9-2-1-8-22(35-24(21)39)26(41)34-17-23(38)37-12-10-32-11-13-37/h3,5-6,15,20-22,32,43H,1-2,4,7-14,16-17H2,(H,33,42)(H,34,41)(H,35,39)(H,36,40)/t20?,21-,22+/m1/s1
InChIKeyRZNDPJHADAXYBJ-PDQYLBCOSA-N
MW628.65 g/mol
LogP0.71
Rot. Bonds6

About cis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide

cis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (PubChem CID 177455984) has the molecular formula C28H39F3N6O7 and a molecular weight of 628.65 g/mol. Its IUPAC name is cis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.

Molecular Properties

Compound Namecis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
PubChem CID177455984
Molecular FormulaC28H39F3N6O7
Molecular Weight628.65 g/mol
Exact Mass628.28
IUPAC Namecis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
SMILESO=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)C(C(=O)NO)CCCO1
InChIInChI=1S/C28H39F3N6O7/c29-28(30,31)19-6-3-5-18(15-19)16-21-20(25(40)36-43)7-4-14-44-27(42)33-9-2-1-8-22(35-24(21)39)26(41)34-17-23(38)37-12-10-32-11-13-37/h3,5-6,15,20-22,32,43H,1-2,4,7-14,16-17H2,(H,33,42)(H,34,41)(H,35,39)(H,36,40)/t20?,21-,22+/m1/s1
InChIKeyRZNDPJHADAXYBJ-PDQYLBCOSA-N
XLogP0.71
TPSA178.20 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.65
LogP ≤ 50.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze cis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8S,11R,12S)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide
CID 10009978
12-O-tert-butyl 8-O-methyl (8S,11R,12S)-2,10-dioxo-11-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxylate
CID 11017648
(2S)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-2-carboxamide;hydrochloride
CID 119679731
N-[[3-(trifluoromethyl)phenyl]methyl]azepane-2-carboxamide
CID 64562207
1-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 51968428
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86993073
3-[[3-(trifluoromethyl)phenyl]methylamino]azepan-2-one
CID 43199156
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]piperidine-2-carboxamide;hydrochloride
CID 119316485
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexanecarboxamide
CID 17490131
5-bromo-N-[2-oxo-2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]furan-2-carboxamide
CID 24644287
N-[2-oxo-2-[[1-(2-oxo-2-piperazin-1-ylethyl)pyrrolidin-2-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 68752385

Frequently Asked Questions

What is the IUPAC name of cis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The IUPAC name of cis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide (CID 177455984) is cis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide.
What is the SMILES notation for cis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The canonical SMILES for cis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is O=C1NCCCC[C@@H](C(=O)NCC(=O)N2CCNCC2)NC(=O)[C@H](Cc2cccc(C(F)(F)F)c2)C(C(=O)NO)CCCO1.
What is the InChIKey of cis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
The InChIKey is RZNDPJHADAXYBJ-PDQYLBCOSA-N. The full InChI is InChI=1S/C28H39F3N6O7/c29-28(30,31)19-6-3-5-18(15-19)16-21-20(25(40)36-43)7-4-14-44-27(42)33-9-2-1-8-22(35-24(21)39)26(41)34-17-23(38)37-12-10-32-11-13-37/h3,5-6,15,20-22,32,43H,1-2,4,7-14,16-17H2,(H,33,42)(H,34,41)(H,35,39)(H,36,40)/t20?,21-,22+/m1/s1.
What are the key properties of cis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide?
cis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide has a molecular weight of 628.65 g/mol, XLogP of 0.71, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(8S,11R)-12-N-hydroxy-2,10-dioxo-8-N-(2-oxo-2-piperazin-1-ylethyl)-11-[[3-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazacyclopentadecane-8,12-dicarboxamide is sourced from PubChem (CID 177455984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).