(2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C32H37F4NO4 — CID 166667432

IUPAC(2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)C(c1ccc2c(c1)OC(C1C3COCC1CN([C@@H](C)c1cc(F)ccc1C(F)(F)F)C3)CC2)C1CC1
InChIInChI=1S/C32H37F4NO4/c1-17(31(38)39)29(20-4-5-20)21-6-3-19-7-10-27(41-28(19)11-21)30-22-13-37(14-23(30)16-40-15-22)18(2)25-12-24(33)8-9-26(25)32(34,35)36/h3,6,8-9,11-12,17-18,20,22-23,27,29-30H,4-5,7,10,13-16H2,1-2H3,(H,38,39)/t17-,18-,22?,23?,27?,29?,30?/m0/s1
InChIKeyUAPJKJGVKWMDNQ-SMGNJHNESA-N
MW575.64 g/mol
LogP6.71
Rot. Bonds7

About (2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 166667432) has the molecular formula C32H37F4NO4 and a molecular weight of 575.64 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID166667432
Molecular FormulaC32H37F4NO4
Molecular Weight575.64 g/mol
Exact Mass575.27
IUPAC Name(2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)C(c1ccc2c(c1)OC(C1C3COCC1CN([C@@H](C)c1cc(F)ccc1C(F)(F)F)C3)CC2)C1CC1
InChIInChI=1S/C32H37F4NO4/c1-17(31(38)39)29(20-4-5-20)21-6-3-19-7-10-27(41-28(19)11-21)30-22-13-37(14-23(30)16-40-15-22)18(2)25-12-24(33)8-9-26(25)32(34,35)36/h3,6,8-9,11-12,17-18,20,22-23,27,29-30H,4-5,7,10,13-16H2,1-2H3,(H,38,39)/t17-,18-,22?,23?,27?,29?,30?/m0/s1
InChIKeyUAPJKJGVKWMDNQ-SMGNJHNESA-N
XLogP6.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-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)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of (2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 166667432) is (2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is C[C@H](C(=O)O)C(c1ccc2c(c1)OC(C1C3COCC1CN([C@@H](C)c1cc(F)ccc1C(F)(F)F)C3)CC2)C1CC1.
What is the InChIKey of (2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is UAPJKJGVKWMDNQ-SMGNJHNESA-N. The full InChI is InChI=1S/C32H37F4NO4/c1-17(31(38)39)29(20-4-5-20)21-6-3-19-7-10-27(41-28(19)11-21)30-22-13-37(14-23(30)16-40-15-22)18(2)25-12-24(33)8-9-26(25)32(34,35)36/h3,6,8-9,11-12,17-18,20,22-23,27,29-30H,4-5,7,10,13-16H2,1-2H3,(H,38,39)/t17-,18-,22?,23?,27?,29?,30?/m0/s1.
What are the key properties of (2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
(2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 575.64 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclopropyl-3-[2-[7-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 166667432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).