methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate

C29H29F3N2O4 — CID 69475449

IUPACmethyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)c1cc2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CCCCCC2)c1ccccc1
InChIInChI=1S/C29H29F3N2O4/c1-38-28(37)25(20-9-6-4-7-10-20)33-26(35)23-17-21-11-5-2-3-8-12-24(21)34(27(23)36)18-19-13-15-22(16-14-19)29(30,31)32/h4,6-7,9-10,13-17,25H,2-3,5,8,11-12,18H2,1H3,(H,33,35)/t25-/m1/s1
InChIKeyXJZWHYBWMIEBAY-RUZDIDTESA-N
MW526.56 g/mol
LogP5.22
Rot. Bonds6

About methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate

methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate (PubChem CID 69475449) has the molecular formula C29H29F3N2O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate
PubChem CID69475449
Molecular FormulaC29H29F3N2O4
Molecular Weight526.56 g/mol
Exact Mass526.21
IUPAC Namemethyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@H](NC(=O)c1cc2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CCCCCC2)c1ccccc1
InChIInChI=1S/C29H29F3N2O4/c1-38-28(37)25(20-9-6-4-7-10-20)33-26(35)23-17-21-11-5-2-3-8-12-24(21)34(27(23)36)18-19-13-15-22(16-14-19)29(30,31)32/h4,6-7,9-10,13-17,25H,2-3,5,8,11-12,18H2,1H3,(H,33,35)/t25-/m1/s1
InChIKeyXJZWHYBWMIEBAY-RUZDIDTESA-N
XLogP5.22
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate (CID 69475449) is methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate is COC(=O)[C@H](NC(=O)c1cc2c(n(Cc3ccc(C(F)(F)F)cc3)c1=O)CCCCCC2)c1ccccc1.
What is the InChIKey of methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate?
The InChIKey is XJZWHYBWMIEBAY-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29F3N2O4/c1-38-28(37)25(20-9-6-4-7-10-20)33-26(35)23-17-21-11-5-2-3-8-12-24(21)34(27(23)36)18-19-13-15-22(16-14-19)29(30,31)32/h4,6-7,9-10,13-17,25H,2-3,5,8,11-12,18H2,1H3,(H,33,35)/t25-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate?
methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate has a molecular weight of 526.56 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 69475449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).