[6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate

C31H35F3N4O4 — CID 123700579

IUPAC[6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate
SMILESNC(C(=O)Nc1ccc(F)cc1CCC1CNC(COC(=O)NCC(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35F3N4O4/c32-23-12-14-26(38-30(39)29(35)28(20-7-3-1-4-8-20)21-9-5-2-6-10-21)22(15-23)11-13-25-16-36-24(18-41-25)19-42-31(40)37-17-27(33)34/h1-10,12,14-15,24-25,27-29,36H,11,13,16-19,35H2,(H,37,40)(H,38,39)
InChIKeyWFZGCRMQCMBIHB-UHFFFAOYSA-N
MW584.64 g/mol
LogP4.20
Rot. Bonds12

About [6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate

[6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate (PubChem CID 123700579) has the molecular formula C31H35F3N4O4 and a molecular weight of 584.64 g/mol. Its IUPAC name is [6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate.

Molecular Properties

Compound Name[6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate
PubChem CID123700579
Molecular FormulaC31H35F3N4O4
Molecular Weight584.64 g/mol
Exact Mass584.26
IUPAC Name[6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate
SMILESNC(C(=O)Nc1ccc(F)cc1CCC1CNC(COC(=O)NCC(F)F)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35F3N4O4/c32-23-12-14-26(38-30(39)29(35)28(20-7-3-1-4-8-20)21-9-5-2-6-10-21)22(15-23)11-13-25-16-36-24(18-41-25)19-42-31(40)37-17-27(33)34/h1-10,12,14-15,24-25,27-29,36H,11,13,16-19,35H2,(H,37,40)(H,38,39)
InChIKeyWFZGCRMQCMBIHB-UHFFFAOYSA-N
XLogP4.20
TPSA114.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.64
LogP ≤ 54.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate?
The IUPAC name of [6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate (CID 123700579) is [6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate.
What is the SMILES notation for [6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate?
The canonical SMILES for [6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate is NC(C(=O)Nc1ccc(F)cc1CCC1CNC(COC(=O)NCC(F)F)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of [6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate?
The InChIKey is WFZGCRMQCMBIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F3N4O4/c32-23-12-14-26(38-30(39)29(35)28(20-7-3-1-4-8-20)21-9-5-2-6-10-21)22(15-23)11-13-25-16-36-24(18-41-25)19-42-31(40)37-17-27(33)34/h1-10,12,14-15,24-25,27-29,36H,11,13,16-19,35H2,(H,37,40)(H,38,39).
What are the key properties of [6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate?
[6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate has a molecular weight of 584.64 g/mol, XLogP of 4.20, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-[2-[(2-amino-3,3-diphenylpropanoyl)amino]-5-fluorophenyl]ethyl]morpholin-3-yl]methyl N-(2,2-difluoroethyl)carbamate is sourced from PubChem (CID 123700579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).