tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate

C40H44F4N2O5 — CID 91131317

IUPACtert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate
SMILESCC1O[C@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccc(C(F)(F)F)cc3)c2C(C)C)C[C@H](CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C40H44F4N2O5/c1-24(2)36-35(38(48)45-30-18-14-28(15-19-30)40(42,43)44)34(26-10-8-7-9-11-26)37(27-12-16-29(41)17-13-27)46(36)21-20-31-22-32(50-25(3)49-31)23-33(47)51-39(4,5)6/h7-19,24-25,31-32H,20-23H2,1-6H3,(H,45,48)/t25?,31-,32-/m1/s1
InChIKeyWFVGRBHQXUMGQY-AGINXVEKSA-N
MW708.79 g/mol
LogP10.00
Rot. Bonds10

About tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate (PubChem CID 91131317) has the molecular formula C40H44F4N2O5 and a molecular weight of 708.79 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate
PubChem CID91131317
Molecular FormulaC40H44F4N2O5
Molecular Weight708.79 g/mol
Exact Mass708.32
IUPAC Nametert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate
SMILESCC1O[C@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccc(C(F)(F)F)cc3)c2C(C)C)C[C@H](CC(=O)OC(C)(C)C)O1
InChIInChI=1S/C40H44F4N2O5/c1-24(2)36-35(38(48)45-30-18-14-28(15-19-30)40(42,43)44)34(26-10-8-7-9-11-26)37(27-12-16-29(41)17-13-27)46(36)21-20-31-22-32(50-25(3)49-31)23-33(47)51-39(4,5)6/h7-19,24-25,31-32H,20-23H2,1-6H3,(H,45,48)/t25?,31-,32-/m1/s1
InChIKeyWFVGRBHQXUMGQY-AGINXVEKSA-N
XLogP10.00
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.79
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate (CID 91131317) is tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate is CC1O[C@H](CCn2c(-c3ccc(F)cc3)c(-c3ccccc3)c(C(=O)Nc3ccc(C(F)(F)F)cc3)c2C(C)C)C[C@H](CC(=O)OC(C)(C)C)O1.
What is the InChIKey of tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate?
The InChIKey is WFVGRBHQXUMGQY-AGINXVEKSA-N. The full InChI is InChI=1S/C40H44F4N2O5/c1-24(2)36-35(38(48)45-30-18-14-28(15-19-30)40(42,43)44)34(26-10-8-7-9-11-26)37(27-12-16-29(41)17-13-27)46(36)21-20-31-22-32(50-25(3)49-31)23-33(47)51-39(4,5)6/h7-19,24-25,31-32H,20-23H2,1-6H3,(H,45,48)/t25?,31-,32-/m1/s1.
What are the key properties of tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate has a molecular weight of 708.79 g/mol, XLogP of 10.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-4-[[4-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]ethyl]-2-methyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 91131317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).