trans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid

C23H31ClFNO3 — CID 126636606

IUPACtrans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid
SMILESCN(c1cc(Cl)c(OCC2(C)C[C@@H]3CC[C@@H](C3)C2)cc1F)[C@@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H31ClFNO3/c1-23(11-14-6-7-15(8-14)12-23)13-29-21-10-18(25)20(9-17(21)24)26(2)19-5-3-4-16(19)22(27)28/h9-10,14-16,19H,3-8,11-13H2,1-2H3,(H,27,28)/t14-,15+,16-,19-,23?/m1/s1
InChIKeyGTUJEKKYQOETGU-AVNFXILESA-N
MW423.96 g/mol
LogP5.76
Rot. Bonds6

About trans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid

trans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid (PubChem CID 126636606) has the molecular formula C23H31ClFNO3 and a molecular weight of 423.96 g/mol. Its IUPAC name is trans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid
PubChem CID126636606
Molecular FormulaC23H31ClFNO3
Molecular Weight423.96 g/mol
Exact Mass423.20
IUPAC Nametrans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid
SMILESCN(c1cc(Cl)c(OCC2(C)C[C@@H]3CC[C@@H](C3)C2)cc1F)[C@@H]1CCC[C@H]1C(=O)O
InChIInChI=1S/C23H31ClFNO3/c1-23(11-14-6-7-15(8-14)12-23)13-29-21-10-18(25)20(9-17(21)24)26(2)19-5-3-4-16(19)22(27)28/h9-10,14-16,19H,3-8,11-13H2,1-2H3,(H,27,28)/t14-,15+,16-,19-,23?/m1/s1
InChIKeyGTUJEKKYQOETGU-AVNFXILESA-N
XLogP5.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.96
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid (CID 126636606) is trans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid is CN(c1cc(Cl)c(OCC2(C)C[C@@H]3CC[C@@H](C3)C2)cc1F)[C@@H]1CCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid?
The InChIKey is GTUJEKKYQOETGU-AVNFXILESA-N. The full InChI is InChI=1S/C23H31ClFNO3/c1-23(11-14-6-7-15(8-14)12-23)13-29-21-10-18(25)20(9-17(21)24)26(2)19-5-3-4-16(19)22(27)28/h9-10,14-16,19H,3-8,11-13H2,1-2H3,(H,27,28)/t14-,15+,16-,19-,23?/m1/s1.
What are the key properties of trans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid?
trans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid has a molecular weight of 423.96 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[5-chloro-2-fluoro-N-methyl-4-[[(1S,5R)-3-methyl-3-bicyclo[3.2.1]octanyl]methoxy]anilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 126636606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).