6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

C29H35F2NO4 — CID 54587337

IUPAC6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)COc2cc(C3CC4CC3C3C(C(=O)O)C43)ccc2F)cc1F
InChIInChI=1S/C29H35F2NO4/c1-15-4-5-16(8-23(15)31)12-29(2,3)32-13-19(33)14-36-24-11-17(6-7-22(24)30)20-9-18-10-21(20)26-25(18)27(26)28(34)35/h4-8,11,18-21,25-27,32-33H,9-10,12-14H2,1-3H3,(H,34,35)/t18?,19-,20?,21?,25?,26?,27?/m1/s1
InChIKeyNJDXEXYIQVSAJU-VTKYLNCDSA-N
MW499.60 g/mol
LogP4.69
Rot. Bonds10

About 6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid

6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (PubChem CID 54587337) has the molecular formula C29H35F2NO4 and a molecular weight of 499.60 g/mol. Its IUPAC name is 6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
PubChem CID54587337
Molecular FormulaC29H35F2NO4
Molecular Weight499.60 g/mol
Exact Mass499.25
IUPAC Name6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
SMILESCc1ccc(CC(C)(C)NC[C@@H](O)COc2cc(C3CC4CC3C3C(C(=O)O)C43)ccc2F)cc1F
InChIInChI=1S/C29H35F2NO4/c1-15-4-5-16(8-23(15)31)12-29(2,3)32-13-19(33)14-36-24-11-17(6-7-22(24)30)20-9-18-10-21(20)26-25(18)27(26)28(34)35/h4-8,11,18-21,25-27,32-33H,9-10,12-14H2,1-3H3,(H,34,35)/t18?,19-,20?,21?,25?,26?,27?/m1/s1
InChIKeyNJDXEXYIQVSAJU-VTKYLNCDSA-N
XLogP4.69
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid with MolForge

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Related Compounds

Ronacaleret
CID 10345214
SB-423562
CID 9910902
Ronacaleret Hydrochloride
CID 10345213
ethyl 3-[3,4-difluoro-5-[(2R)-2-hydroxy-3-[(1-hydroxy-2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoate;hydrochloride
CID 44536599
(1S,2S,3R,4R,5S,6R)-6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 44610739
6-[4-cyano-3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54582453
6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54583429
6-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54585407
6-[4-cyano-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54586367
6-[3-[(2R)-3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54587335
6-[3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid
CID 54587336
3-[3-[3-[[1-(2,3-dihydro-1H-inden-2-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-4,5-difluorophenyl]propanoic acid
CID 46184239

Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
The IUPAC name of 6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid (CID 54587337) is 6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid.
What is the SMILES notation for 6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
The canonical SMILES for 6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is Cc1ccc(CC(C)(C)NC[C@@H](O)COc2cc(C3CC4CC3C3C(C(=O)O)C43)ccc2F)cc1F.
What is the InChIKey of 6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
The InChIKey is NJDXEXYIQVSAJU-VTKYLNCDSA-N. The full InChI is InChI=1S/C29H35F2NO4/c1-15-4-5-16(8-23(15)31)12-29(2,3)32-13-19(33)14-36-24-11-17(6-7-22(24)30)20-9-18-10-21(20)26-25(18)27(26)28(34)35/h4-8,11,18-21,25-27,32-33H,9-10,12-14H2,1-3H3,(H,34,35)/t18?,19-,20?,21?,25?,26?,27?/m1/s1.
What are the key properties of 6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid?
6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid has a molecular weight of 499.60 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-fluoro-3-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]tricyclo[3.2.1.02,4]octane-3-carboxylic acid is sourced from PubChem (CID 54587337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).