6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C24H32ClF3N2O5 — CID 155717313

IUPAC6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC.Clc1ccc2c(c1)CCCO2.O=CNC1CC2OC1CC2C(=O)NC1CC(OC(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O4.C9H9ClO.C2H6/c14-13(15,16)22-7-1-6(2-7)18-12(20)8-3-11-9(17-5-19)4-10(8)21-11;10-8-3-4-9-7(6-8)2-1-5-11-9;1-2/h5-11H,1-4H2,(H,17,19)(H,18,20);3-4,6H,1-2,5H2;1-2H3
InChIKeyAHFKGAOFHPZJFR-UHFFFAOYSA-N
MW520.98 g/mol
LogP4.15
Rot. Bonds5

About 6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide

6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 155717313) has the molecular formula C24H32ClF3N2O5 and a molecular weight of 520.98 g/mol. Its IUPAC name is 6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID155717313
Molecular FormulaC24H32ClF3N2O5
Molecular Weight520.98 g/mol
Exact Mass520.20
IUPAC Name6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC.Clc1ccc2c(c1)CCCO2.O=CNC1CC2OC1CC2C(=O)NC1CC(OC(F)(F)F)C1
InChIInChI=1S/C13H17F3N2O4.C9H9ClO.C2H6/c14-13(15,16)22-7-1-6(2-7)18-12(20)8-3-11-9(17-5-19)4-10(8)21-11;10-8-3-4-9-7(6-8)2-1-5-11-9;1-2/h5-11H,1-4H2,(H,17,19)(H,18,20);3-4,6H,1-2,5H2;1-2H3
InChIKeyAHFKGAOFHPZJFR-UHFFFAOYSA-N
XLogP4.15
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.98
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(2S)-6-chloro-2-methyl-3,4-dihydro-2H-chromene;N-[(1S,3S,4R)-4-formamido-3-methylcyclohexyl]-2-[3-(trifluoromethoxy)cyclobutyl]oxyacetamide
CID 155717246
(2S,4S)-6-chloro-4-hydroxy-N-[(1R,2S,4R,5S)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 175696514
(2S,4S)-6-chloro-4-hydroxy-N-[5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155254531
(2S,4R)-6-chloro-4-hydroxy-N-[(1S,2R,4S,5R)-5-[5-[3-(trifluoromethoxy)cyclobutyl]-1,3,4-oxadiazol-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155263170
N-(7-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)formamide
CID 110477139
6-chloro-N-[4-[2-oxo-5-[3-(trifluoromethoxy)cyclobutyl]-1,3-oxazolidin-3-yl]pent-4-en-2-yl]-3,4-dihydro-2H-chromene-2-carboxamide
CID 155717287
6-chloro-3,4-dihydro-2H-chromene;2-(3,4-difluorophenoxy)-N-(3-formamidobutyl)acetamide;ethene
CID 155717141
(1S,3S,4S)-4-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[3-(trifluoromethoxy)cyclobutyl]cyclohexane-1-carboxamide
CID 176735373
N-(3,4-dihydro-2H-chromen-6-ylmethyl)cyclobutanecarboxamide
CID 110784247
methyl 2-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutanoate
CID 116964483
N-cyclopentyl-2-(3,4-dihydro-2H-chromen-6-yl)acetamide
CID 110771100
(2R)-6-chloro-4-oxo-N-[5-[[2-[3-(trifluoromethoxy)cyclobutyl]oxyacetyl]amino]-2-bicyclo[2.2.1]heptanyl]-2,3-dihydrochromene-2-carboxamide
CID 155254373

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of 6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 155717313) is 6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for 6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for 6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is CC.Clc1ccc2c(c1)CCCO2.O=CNC1CC2OC1CC2C(=O)NC1CC(OC(F)(F)F)C1.
What is the InChIKey of 6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is AHFKGAOFHPZJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O4.C9H9ClO.C2H6/c14-13(15,16)22-7-1-6(2-7)18-12(20)8-3-11-9(17-5-19)4-10(8)21-11;10-8-3-4-9-7(6-8)2-1-5-11-9;1-2/h5-11H,1-4H2,(H,17,19)(H,18,20);3-4,6H,1-2,5H2;1-2H3.
What are the key properties of 6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 520.98 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,4-dihydro-2H-chromene;ethane;5-formamido-N-[3-(trifluoromethoxy)cyclobutyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 155717313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).