N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide

C31H30ClF3N8O6 — CID 176672362

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide
SMILESO=C(Cn1c2c(c(=O)n3nc(N4CCOCC4)nc13)C1(CCN(C(=O)c3ncccc3O)CC1)OCC2)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C31H30ClF3N8O6/c32-19-16-18(31(33,34)35)3-4-20(19)37-23(45)17-42-21-5-13-49-30(6-9-40(10-7-30)27(47)25-22(44)2-1-8-36-25)24(21)26(46)43-29(42)38-28(39-43)41-11-14-48-15-12-41/h1-4,8,16,44H,5-7,9-15,17H2,(H,37,45)
InChIKeyILRDZYCETPCUMR-UHFFFAOYSA-N
MW703.08 g/mol
LogP2.84
Rot. Bonds5

About N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide (PubChem CID 176672362) has the molecular formula C31H30ClF3N8O6 and a molecular weight of 703.08 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide
PubChem CID176672362
Molecular FormulaC31H30ClF3N8O6
Molecular Weight703.08 g/mol
Exact Mass702.19
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide
SMILESO=C(Cn1c2c(c(=O)n3nc(N4CCOCC4)nc13)C1(CCN(C(=O)c3ncccc3O)CC1)OCC2)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C31H30ClF3N8O6/c32-19-16-18(31(33,34)35)3-4-20(19)37-23(45)17-42-21-5-13-49-30(6-9-40(10-7-30)27(47)25-22(44)2-1-8-36-25)24(21)26(46)43-29(42)38-28(39-43)41-11-14-48-15-12-41/h1-4,8,16,44H,5-7,9-15,17H2,(H,37,45)
InChIKeyILRDZYCETPCUMR-UHFFFAOYSA-N
XLogP2.84
TPSA156.42 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.08
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide with MolForge

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Related Compounds

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(2-methoxy-4-pyridinyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177162167
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(2-cyanopropan-2-yl)phenyl]-1'-(3-hydroxypyridine-2-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177161969
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177162569
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-[4-[methyl(methylsulfanyl)amino]phenyl]-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177161662
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S)-5-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide
CID 176672260
2-[11-[1-amino-2-(aminomethyl)-2H-pyridin-4-yl]-1'-(3-hydroxypyridine-2-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 177162889
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-11-(3-methylimidazo[1,2-a]pyridin-7-yl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177162517
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[4-(3,3-difluoroazetidin-1-yl)sulfinylphenyl]-1'-(3-hydroxypyridine-2-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177161815
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-2-oxo-11-pyridin-3-ylspiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 176672320
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,3'-pyrrolidine]-4-yl]acetamide
CID 176830054
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177162243
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[(2'S,4R)-11-(3,6-dihydro-2H-pyran-4-yl)-1'-(3-hydroxypyridine-2-carbonyl)-2'-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 176829751

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide (CID 176672362) is N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide is O=C(Cn1c2c(c(=O)n3nc(N4CCOCC4)nc13)C1(CCN(C(=O)c3ncccc3O)CC1)OCC2)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide?
The InChIKey is ILRDZYCETPCUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N8O6/c32-19-16-18(31(33,34)35)3-4-20(19)37-23(45)17-42-21-5-13-49-30(6-9-40(10-7-30)27(47)25-22(44)2-1-8-36-25)24(21)26(46)43-29(42)38-28(39-43)41-11-14-48-15-12-41/h1-4,8,16,44H,5-7,9-15,17H2,(H,37,45).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide has a molecular weight of 703.08 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-5-morpholin-4-yl-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide is sourced from PubChem (CID 176672362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).