3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

C33H37F6NO3 — CID 166658917

IUPAC3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1ccc2c(c1)OC(C1C[C@H]3CC[C@@H](C1)N3C(C)c1cc(C(F)(F)F)ccc1C(F)(F)F)CC2)C1CC1
InChIInChI=1S/C33H37F6NO3/c1-17(31(41)42)30(20-4-5-20)21-6-3-19-7-12-28(43-29(19)15-21)22-13-24-9-10-25(14-22)40(24)18(2)26-16-23(32(34,35)36)8-11-27(26)33(37,38)39/h3,6,8,11,15-18,20,22,24-25,28,30H,4-5,7,9-10,12-14H2,1-2H3,(H,41,42)/t17?,18?,22?,24-,25+,28?,30?
InChIKeyQAIWTFNBTFMLAS-QNNMFDBVSA-N
MW609.65 g/mol
LogP8.64
Rot. Bonds7

About 3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid

3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (PubChem CID 166658917) has the molecular formula C33H37F6NO3 and a molecular weight of 609.65 g/mol. Its IUPAC name is 3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
PubChem CID166658917
Molecular FormulaC33H37F6NO3
Molecular Weight609.65 g/mol
Exact Mass609.27
IUPAC Name3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1ccc2c(c1)OC(C1C[C@H]3CC[C@@H](C1)N3C(C)c1cc(C(F)(F)F)ccc1C(F)(F)F)CC2)C1CC1
InChIInChI=1S/C33H37F6NO3/c1-17(31(41)42)30(20-4-5-20)21-6-3-19-7-12-28(43-29(19)15-21)22-13-24-9-10-25(14-22)40(24)18(2)26-16-23(32(34,35)36)8-11-27(26)33(37,38)39/h3,6,8,11,15-18,20,22,24-25,28,30H,4-5,7,9-10,12-14H2,1-2H3,(H,41,42)/t17?,18?,22?,24-,25+,28?,30?
InChIKeyQAIWTFNBTFMLAS-QNNMFDBVSA-N
XLogP8.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.65
LogP ≤ 58.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-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 3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The IUPAC name of 3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid (CID 166658917) is 3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is CC(C(=O)O)C(c1ccc2c(c1)OC(C1C[C@H]3CC[C@@H](C1)N3C(C)c1cc(C(F)(F)F)ccc1C(F)(F)F)CC2)C1CC1.
What is the InChIKey of 3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
The InChIKey is QAIWTFNBTFMLAS-QNNMFDBVSA-N. The full InChI is InChI=1S/C33H37F6NO3/c1-17(31(41)42)30(20-4-5-20)21-6-3-19-7-12-28(43-29(19)15-21)22-13-24-9-10-25(14-22)40(24)18(2)26-16-23(32(34,35)36)8-11-27(26)33(37,38)39/h3,6,8,11,15-18,20,22,24-25,28,30H,4-5,7,9-10,12-14H2,1-2H3,(H,41,42)/t17?,18?,22?,24-,25+,28?,30?.
What are the key properties of 3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid?
3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid has a molecular weight of 609.65 g/mol, XLogP of 8.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1R,5S)-8-[1-[2,5-bis(trifluoromethyl)phenyl]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]-3,4-dihydro-2H-chromen-7-yl]-3-cyclopropyl-2-methylpropanoic acid is sourced from PubChem (CID 166658917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).