2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride

C32H30ClF10NO6 — CID 171930059

IUPAC2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN[C@@H](C)[C@H](OC(=O)OCC(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C32H29F10NO6.ClH/c1-15(2)23-11-24(26(47-4)12-25(23)33)22-6-5-19(30(34,35)36)9-18(22)13-43-16(3)28(49-29(46)48-14-27(44)45)17-7-20(31(37,38)39)10-21(8-17)32(40,41)42;/h5-12,15-16,28,43H,13-14H2,1-4H3,(H,44,45);1H/t16-,28-;/m0./s1
InChIKeyUCRCDXDRRGVZJQ-NMAOQLLGSA-N
MW750.03 g/mol
LogP9.56
Rot. Bonds11

About 2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride

2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride (PubChem CID 171930059) has the molecular formula C32H30ClF10NO6 and a molecular weight of 750.03 g/mol. Its IUPAC name is 2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride
PubChem CID171930059
Molecular FormulaC32H30ClF10NO6
Molecular Weight750.03 g/mol
Exact Mass749.16
IUPAC Name2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN[C@@H](C)[C@H](OC(=O)OCC(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C32H29F10NO6.ClH/c1-15(2)23-11-24(26(47-4)12-25(23)33)22-6-5-19(30(34,35)36)9-18(22)13-43-16(3)28(49-29(46)48-14-27(44)45)17-7-20(31(37,38)39)10-21(8-17)32(40,41)42;/h5-12,15-16,28,43H,13-14H2,1-4H3,(H,44,45);1H/t16-,28-;/m0./s1
InChIKeyUCRCDXDRRGVZJQ-NMAOQLLGSA-N
XLogP9.56
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.03
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride?
The IUPAC name of 2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride (CID 171930059) is 2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride.
What is the SMILES notation for 2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride?
The canonical SMILES for 2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN[C@@H](C)[C@H](OC(=O)OCC(=O)O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of 2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride?
The InChIKey is UCRCDXDRRGVZJQ-NMAOQLLGSA-N. The full InChI is InChI=1S/C32H29F10NO6.ClH/c1-15(2)23-11-24(26(47-4)12-25(23)33)22-6-5-19(30(34,35)36)9-18(22)13-43-16(3)28(49-29(46)48-14-27(44)45)17-7-20(31(37,38)39)10-21(8-17)32(40,41)42;/h5-12,15-16,28,43H,13-14H2,1-4H3,(H,44,45);1H/t16-,28-;/m0./s1.
What are the key properties of 2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride?
2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride has a molecular weight of 750.03 g/mol, XLogP of 9.56, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino]propoxy]carbonyloxyacetic acid;hydrochloride is sourced from PubChem (CID 171930059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).