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

C32H35F6NO3 — CID 134604893

IUPAC(2S,3R)-3-[2-[2-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(C1CC3CC1CN3[C@@H](C)c1cc(C(F)(F)F)ccc1C(F)(F)F)CC2)C1CC1
InChIInChI=1S/C32H35F6NO3/c1-16(30(40)41)29(19-4-5-19)20-6-3-18-7-10-27(42-28(18)12-20)25-14-23-11-21(25)15-39(23)17(2)24-13-22(31(33,34)35)8-9-26(24)32(36,37)38/h3,6,8-9,12-13,16-17,19,21,23,25,27,29H,4-5,7,10-11,14-15H2,1-2H3,(H,40,41)/t16-,17-,21?,23?,25?,27?,29-/m0/s1
InChIKeyDYMPASCBTMJAJP-KROBUWHYSA-N
MW595.62 g/mol
LogP8.10
Rot. Bonds7

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

(2S,3R)-3-[2-[2-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 134604893) has the molecular formula C32H35F6NO3 and a molecular weight of 595.62 g/mol. Its IUPAC name is (2S,3R)-3-[2-[2-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[2-[2-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID134604893
Molecular FormulaC32H35F6NO3
Molecular Weight595.62 g/mol
Exact Mass595.25
IUPAC Name(2S,3R)-3-[2-[2-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESC[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(C1CC3CC1CN3[C@@H](C)c1cc(C(F)(F)F)ccc1C(F)(F)F)CC2)C1CC1
InChIInChI=1S/C32H35F6NO3/c1-16(30(40)41)29(19-4-5-19)20-6-3-18-7-10-27(42-28(18)12-20)25-14-23-11-21(25)15-39(23)17(2)24-13-22(31(33,34)35)8-9-26(24)32(36,37)38/h3,6,8-9,12-13,16-17,19,21,23,25,27,29H,4-5,7,10-11,14-15H2,1-2H3,(H,40,41)/t16-,17-,21?,23?,25?,27?,29-/m0/s1
InChIKeyDYMPASCBTMJAJP-KROBUWHYSA-N
XLogP8.10
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.62
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[2-[2-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of (2S,3R)-3-[2-[2-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 134604893) is (2S,3R)-3-[2-[2-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for (2S,3R)-3-[2-[2-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for (2S,3R)-3-[2-[2-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is C[C@H](C(=O)O)[C@H](c1ccc2c(c1)OC(C1CC3CC1CN3[C@@H](C)c1cc(C(F)(F)F)ccc1C(F)(F)F)CC2)C1CC1.
What is the InChIKey of (2S,3R)-3-[2-[2-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is DYMPASCBTMJAJP-KROBUWHYSA-N. The full InChI is InChI=1S/C32H35F6NO3/c1-16(30(40)41)29(19-4-5-19)20-6-3-18-7-10-27(42-28(18)12-20)25-14-23-11-21(25)15-39(23)17(2)24-13-22(31(33,34)35)8-9-26(24)32(36,37)38/h3,6,8-9,12-13,16-17,19,21,23,25,27,29H,4-5,7,10-11,14-15H2,1-2H3,(H,40,41)/t16-,17-,21?,23?,25?,27?,29-/m0/s1.
What are the key properties of (2S,3R)-3-[2-[2-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
(2S,3R)-3-[2-[2-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 595.62 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[2-[2-[(1S)-1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-2-azabicyclo[2.2.1]heptan-5-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 134604893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).