3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C28H31ClF3NO3 — CID 134604892

IUPAC3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)OC(C1CC3CC1CN3C(C)c1cc(Cl)ccc1C(F)(F)F)CC2)C(=O)O
InChIInChI=1S/C28H31ClF3NO3/c1-15(27(34)35)9-17-3-4-18-5-8-25(36-26(18)10-17)23-13-21-11-19(23)14-33(21)16(2)22-12-20(29)6-7-24(22)28(30,31)32/h3-4,6-7,10,12,15-16,19,21,23,25H,5,8-9,11,13-14H2,1-2H3,(H,34,35)
InChIKeyQEKYKWXEKKCHFO-UHFFFAOYSA-N
MW522.01 g/mol
LogP6.79
Rot. Bonds6

About 3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 134604892) has the molecular formula C28H31ClF3NO3 and a molecular weight of 522.01 g/mol. Its IUPAC name is 3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID134604892
Molecular FormulaC28H31ClF3NO3
Molecular Weight522.01 g/mol
Exact Mass521.19
IUPAC Name3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCC(Cc1ccc2c(c1)OC(C1CC3CC1CN3C(C)c1cc(Cl)ccc1C(F)(F)F)CC2)C(=O)O
InChIInChI=1S/C28H31ClF3NO3/c1-15(27(34)35)9-17-3-4-18-5-8-25(36-26(18)10-17)23-13-21-11-19(23)14-33(21)16(2)22-12-20(29)6-7-24(22)28(30,31)32/h3-4,6-7,10,12,15-16,19,21,23,25H,5,8-9,11,13-14H2,1-2H3,(H,34,35)
InChIKeyQEKYKWXEKKCHFO-UHFFFAOYSA-N
XLogP6.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.01
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 134604892) is 3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is CC(Cc1ccc2c(c1)OC(C1CC3CC1CN3C(C)c1cc(Cl)ccc1C(F)(F)F)CC2)C(=O)O.
What is the InChIKey of 3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is QEKYKWXEKKCHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClF3NO3/c1-15(27(34)35)9-17-3-4-18-5-8-25(36-26(18)10-17)23-13-21-11-19(23)14-33(21)16(2)22-12-20(29)6-7-24(22)28(30,31)32/h3-4,6-7,10,12,15-16,19,21,23,25H,5,8-9,11,13-14H2,1-2H3,(H,34,35).
What are the key properties of 3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 522.01 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[1-[5-chloro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 134604892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).