[1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate

C35H35F10NO6 — CID 89370127

IUPAC[1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate
SMILESCCCc1cc(-c2ccc(C(F)(F)F)cc2CN(C(=O)OC(C)(C)C)C(C)C(OC(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC)cc1F
InChIInChI=1S/C35H35F10NO6/c1-7-8-19-14-26(28(50-6)16-27(19)36)25-10-9-22(33(37,38)39)13-21(25)17-46(30(47)52-32(3,4)5)18(2)29(51-31(48)49)20-11-23(34(40,41)42)15-24(12-20)35(43,44)45/h9-16,18,29H,7-8,17H2,1-6H3,(H,48,49)
InChIKeyCLZUCOMKIIVNIG-UHFFFAOYSA-N
MW755.65 g/mol
LogP11.07
Rot. Bonds10

About [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate

[1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate (PubChem CID 89370127) has the molecular formula C35H35F10NO6 and a molecular weight of 755.65 g/mol. Its IUPAC name is [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate
PubChem CID89370127
Molecular FormulaC35H35F10NO6
Molecular Weight755.65 g/mol
Exact Mass755.23
IUPAC Name[1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate
SMILESCCCc1cc(-c2ccc(C(F)(F)F)cc2CN(C(=O)OC(C)(C)C)C(C)C(OC(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC)cc1F
InChIInChI=1S/C35H35F10NO6/c1-7-8-19-14-26(28(50-6)16-27(19)36)25-10-9-22(33(37,38)39)13-21(25)17-46(30(47)52-32(3,4)5)18(2)29(51-31(48)49)20-11-23(34(40,41)42)15-24(12-20)35(43,44)45/h9-16,18,29H,7-8,17H2,1-6H3,(H,48,49)
InChIKeyCLZUCOMKIIVNIG-UHFFFAOYSA-N
XLogP11.07
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.65
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate?
The IUPAC name of [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate (CID 89370127) is [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate.
What is the SMILES notation for [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate?
The canonical SMILES for [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate is CCCc1cc(-c2ccc(C(F)(F)F)cc2CN(C(=O)OC(C)(C)C)C(C)C(OC(=O)O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(OC)cc1F.
What is the InChIKey of [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate?
The InChIKey is CLZUCOMKIIVNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F10NO6/c1-7-8-19-14-26(28(50-6)16-27(19)36)25-10-9-22(33(37,38)39)13-21(25)17-46(30(47)52-32(3,4)5)18(2)29(51-31(48)49)20-11-23(34(40,41)42)15-24(12-20)35(43,44)45/h9-16,18,29H,7-8,17H2,1-6H3,(H,48,49).
What are the key properties of [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate?
[1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate has a molecular weight of 755.65 g/mol, XLogP of 11.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-bis(trifluoromethyl)phenyl]-2-[[2-(4-fluoro-2-methoxy-5-propylphenyl)-5-(trifluoromethyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl] hydrogen carbonate is sourced from PubChem (CID 89370127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).