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

C33H37F6NO4 — CID 166667415

IUPAC(2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)C(c1ccc2c(c1)OC(C1C3COCC1CN([C@@H](C)c1cc(C(F)(F)F)ccc1C(F)(F)F)C3)CC2)C1CC1
InChIInChI=1S/C33H37F6NO4/c1-17(31(41)42)29(20-4-5-20)21-6-3-19-7-10-27(44-28(19)11-21)30-22-13-40(14-23(30)16-43-15-22)18(2)25-12-24(32(34,35)36)8-9-26(25)33(37,38)39/h3,6,8-9,11-12,17-18,20,22-23,27,29-30H,4-5,7,10,13-16H2,1-2H3,(H,41,42)/t17-,18-,22?,23?,27?,29?,30?/m0/s1
InChIKeyTZTGYSMBBHLKQG-SMGNJHNESA-N
MW625.65 g/mol
LogP7.59
Rot. Bonds7

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

(2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 166667415) has the molecular formula C33H37F6NO4 and a molecular weight of 625.65 g/mol. Its IUPAC name is (2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID166667415
Molecular FormulaC33H37F6NO4
Molecular Weight625.65 g/mol
Exact Mass625.26
IUPAC Name(2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)C(c1ccc2c(c1)OC(C1C3COCC1CN([C@@H](C)c1cc(C(F)(F)F)ccc1C(F)(F)F)C3)CC2)C1CC1
InChIInChI=1S/C33H37F6NO4/c1-17(31(41)42)29(20-4-5-20)21-6-3-19-7-10-27(44-28(19)11-21)30-22-13-40(14-23(30)16-43-15-22)18(2)25-12-24(32(34,35)36)8-9-26(25)33(37,38)39/h3,6,8-9,11-12,17-18,20,22-23,27,29-30H,4-5,7,10,13-16H2,1-2H3,(H,41,42)/t17-,18-,22?,23?,27?,29?,30?/m0/s1
InChIKeyTZTGYSMBBHLKQG-SMGNJHNESA-N
XLogP7.59
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S,3R)-3-[3-[[1-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]azetidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 91827421
9-((6-((cis-4-Methylcyclohexyl)oxy)-5-(trifluoromethyl)naphthalen-2-yl)methyl)-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90026794
9-[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 90027134
9-[7-(cis-4-Methyl-cyclohexyloxy)-8-trifluoromethyl-naphthalen-2-ylmethyl]-9-aza-bicyclo[3.3.1]nonane-3-carboxylic acid
CID 90027598
9-{(R)-1-[7-(cis-4-methyl-cyclohexyloxy)-8-trifluoromethyl-naphthalen-2-yl]-ethyl}-9-aza-bicyclo[3.3.1]nonane-3-carboxylic acid
CID 90028586
US10059667, Example 31
CID 118301853
US10059667, Example 54
CID 118301900
(2S,3S)-3-cyclopropyl-3-[(2R)-2-[1-[(1S)-1-[5-fluoro-2-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 164626510
US10059667, Example 48
CID 118301883
US10059667, Example 46
CID 118301887
US10059667, Example 7
CID 118301903
US10059667, Example 8
CID 118301905

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 166667415) is (2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is C[C@H](C(=O)O)C(c1ccc2c(c1)OC(C1C3COCC1CN([C@@H](C)c1cc(C(F)(F)F)ccc1C(F)(F)F)C3)CC2)C1CC1.
What is the InChIKey of (2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is TZTGYSMBBHLKQG-SMGNJHNESA-N. The full InChI is InChI=1S/C33H37F6NO4/c1-17(31(41)42)29(20-4-5-20)21-6-3-19-7-10-27(44-28(19)11-21)30-22-13-40(14-23(30)16-43-15-22)18(2)25-12-24(32(34,35)36)8-9-26(25)33(37,38)39/h3,6,8-9,11-12,17-18,20,22-23,27,29-30H,4-5,7,10,13-16H2,1-2H3,(H,41,42)/t17-,18-,22?,23?,27?,29?,30?/m0/s1.
What are the key properties of (2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 625.65 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[7-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-3-oxa-7-azabicyclo[3.3.1]nonan-9-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 166667415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).