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

C31H35F4NO3 — CID 134604834

IUPAC(2S,3R)-3-cyclopropyl-3-[2-[2-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(C1CC3CC1CN3[C@@H](C)c1cc(F)ccc1C(F)(F)F)CC2)C1CC1
InChIInChI=1S/C31H35F4NO3/c1-16(30(37)38)29(19-4-5-19)20-6-3-18-7-10-27(39-28(18)12-20)25-14-23-11-21(25)15-36(23)17(2)24-13-22(32)8-9-26(24)31(33,34)35/h3,6,8-9,12-13,16-17,19,21,23,25,27,29H,4-5,7,10-11,14-15H2,1-2H3,(H,37,38)/t16-,17-,21?,23?,25?,27?,29-/m0/s1
InChIKeyQEDZCCQIWNDBCT-KROBUWHYSA-N
MW545.62 g/mol
LogP7.22
Rot. Bonds7

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

(2S,3R)-3-cyclopropyl-3-[2-[2-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 134604834) has the molecular formula C31H35F4NO3 and a molecular weight of 545.62 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[2-[2-[(1S)-1-[5-fluoro-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 Name(2S,3R)-3-cyclopropyl-3-[2-[2-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID134604834
Molecular FormulaC31H35F4NO3
Molecular Weight545.62 g/mol
Exact Mass545.26
IUPAC Name(2S,3R)-3-cyclopropyl-3-[2-[2-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(C1CC3CC1CN3[C@@H](C)c1cc(F)ccc1C(F)(F)F)CC2)C1CC1
InChIInChI=1S/C31H35F4NO3/c1-16(30(37)38)29(19-4-5-19)20-6-3-18-7-10-27(39-28(18)12-20)25-14-23-11-21(25)15-36(23)17(2)24-13-22(32)8-9-26(24)31(33,34)35/h3,6,8-9,12-13,16-17,19,21,23,25,27,29H,4-5,7,10-11,14-15H2,1-2H3,(H,37,38)/t16-,17-,21?,23?,25?,27?,29-/m0/s1
InChIKeyQEDZCCQIWNDBCT-KROBUWHYSA-N
XLogP7.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3R)-3-cyclopropyl-3-[2-[2-[(1S)-1-[5-fluoro-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 (2S,3R)-3-cyclopropyl-3-[2-[2-[(1S)-1-[5-fluoro-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 (2S,3R)-3-cyclopropyl-3-[2-[2-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 134604834) is (2S,3R)-3-cyclopropyl-3-[2-[2-[(1S)-1-[5-fluoro-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 (2S,3R)-3-cyclopropyl-3-[2-[2-[(1S)-1-[5-fluoro-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 (2S,3R)-3-cyclopropyl-3-[2-[2-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(C1CC3CC1CN3[C@@H](C)c1cc(F)ccc1C(F)(F)F)CC2)C1CC1.
What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[2-[2-[(1S)-1-[5-fluoro-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 QEDZCCQIWNDBCT-KROBUWHYSA-N. The full InChI is InChI=1S/C31H35F4NO3/c1-16(30(37)38)29(19-4-5-19)20-6-3-18-7-10-27(39-28(18)12-20)25-14-23-11-21(25)15-36(23)17(2)24-13-22(32)8-9-26(24)31(33,34)35/h3,6,8-9,12-13,16-17,19,21,23,25,27,29H,4-5,7,10-11,14-15H2,1-2H3,(H,37,38)/t16-,17-,21?,23?,25?,27?,29-/m0/s1.
What are the key properties of (2S,3R)-3-cyclopropyl-3-[2-[2-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S,3R)-3-cyclopropyl-3-[2-[2-[(1S)-1-[5-fluoro-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 545.62 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-cyclopropyl-3-[2-[2-[(1S)-1-[5-fluoro-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 134604834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).