methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate

C32H33F5N2O7S — CID 166644200

IUPACmethyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
SMILESCCS(=O)(=O)c1ccc(C(CC(=O)OC)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2)cc1
InChIInChI=1S/C32H33F5N2O7S/c1-3-47(42,43)27-14-6-20(7-15-27)28(17-29(40)44-2)38-30(41)21-4-10-23(11-5-21)39-18-26(16-24(39)19-45-31(33)34)46-25-12-8-22(9-13-25)32(35,36)37/h4-15,24,26,28,31H,3,16-19H2,1-2H3,(H,38,41)/t24-,26-,28?/m0/s1
InChIKeyJMDQFAQPFAPJOS-UAGNMQEFSA-N
MW684.68 g/mol
LogP5.80
Rot. Bonds13

About methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate

methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate (PubChem CID 166644200) has the molecular formula C32H33F5N2O7S and a molecular weight of 684.68 g/mol. Its IUPAC name is methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
PubChem CID166644200
Molecular FormulaC32H33F5N2O7S
Molecular Weight684.68 g/mol
Exact Mass684.19
IUPAC Namemethyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate
SMILESCCS(=O)(=O)c1ccc(C(CC(=O)OC)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2)cc1
InChIInChI=1S/C32H33F5N2O7S/c1-3-47(42,43)27-14-6-20(7-15-27)28(17-29(40)44-2)38-30(41)21-4-10-23(11-5-21)39-18-26(16-24(39)19-45-31(33)34)46-25-12-8-22(9-13-25)32(35,36)37/h4-15,24,26,28,31H,3,16-19H2,1-2H3,(H,38,41)/t24-,26-,28?/m0/s1
InChIKeyJMDQFAQPFAPJOS-UAGNMQEFSA-N
XLogP5.80
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.68
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate?
The IUPAC name of methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate (CID 166644200) is methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate.
What is the SMILES notation for methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate?
The canonical SMILES for methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate is CCS(=O)(=O)c1ccc(C(CC(=O)OC)NC(=O)c2ccc(N3C[C@@H](Oc4ccc(C(F)(F)F)cc4)C[C@H]3COC(F)F)cc2)cc1.
What is the InChIKey of methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate?
The InChIKey is JMDQFAQPFAPJOS-UAGNMQEFSA-N. The full InChI is InChI=1S/C32H33F5N2O7S/c1-3-47(42,43)27-14-6-20(7-15-27)28(17-29(40)44-2)38-30(41)21-4-10-23(11-5-21)39-18-26(16-24(39)19-45-31(33)34)46-25-12-8-22(9-13-25)32(35,36)37/h4-15,24,26,28,31H,3,16-19H2,1-2H3,(H,38,41)/t24-,26-,28?/m0/s1.
What are the key properties of methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate?
methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate has a molecular weight of 684.68 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoyl]amino]-3-(4-ethylsulfonylphenyl)propanoate is sourced from PubChem (CID 166644200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).