cyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate

C27H29F3N4O5 — CID 146471627

IUPACcyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate
SMILESN#CCOC(=O)CN(CCN1CCC(F)(F)CC1)C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H29F3N4O5/c28-22-5-1-20(2-6-22)17-24(35)32-23-7-3-21(4-8-23)19-39-26(37)34(18-25(36)38-16-11-31)15-14-33-12-9-27(29,30)10-13-33/h1-8H,9-10,12-19H2,(H,32,35)
InChIKeyLJDJSTCJRUSFCQ-UHFFFAOYSA-N
MW546.55 g/mol
LogP3.74
Rot. Bonds11

About cyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate

cyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate (PubChem CID 146471627) has the molecular formula C27H29F3N4O5 and a molecular weight of 546.55 g/mol. Its IUPAC name is cyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate.

Molecular Properties

Compound Namecyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate
PubChem CID146471627
Molecular FormulaC27H29F3N4O5
Molecular Weight546.55 g/mol
Exact Mass546.21
IUPAC Namecyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate
SMILESN#CCOC(=O)CN(CCN1CCC(F)(F)CC1)C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChIInChI=1S/C27H29F3N4O5/c28-22-5-1-20(2-6-22)17-24(35)32-23-7-3-21(4-8-23)19-39-26(37)34(18-25(36)38-16-11-31)15-14-33-12-9-27(29,30)10-13-33/h1-8H,9-10,12-19H2,(H,32,35)
InChIKeyLJDJSTCJRUSFCQ-UHFFFAOYSA-N
XLogP3.74
TPSA111.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.55
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate with MolForge

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Related Compounds

cyanomethyl (2S)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]-3-propoxypropanoate
CID 162525142
cyanomethyl (2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonylamino]-3-methoxypropanoate
CID 171802857
(2R)-2-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl-methylamino]butanoic acid
CID 176911651
cyanomethyl 2-(4-acetamidophenyl)acetate
CID 8608142
2-[acetyl(2-morpholin-4-ylethyl)amino]-N-(4-fluorophenyl)acetamide
CID 113160688
(4-cyanophenyl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 18207158
2-[4-(4-cyanobutyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 51260666
2-[2-(4,4-difluoropiperidin-1-yl)ethyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]acetic acid
CID 142490916
N-[4-(2-aminoethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 28754531
2-[cyanomethyl-[3-(4-fluorophenyl)-2-oxopropyl]amino]acetonitrile
CID 62051345
ethyl 4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]benzoate
CID 171701426
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 58707786

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate?
The IUPAC name of cyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate (CID 146471627) is cyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate.
What is the SMILES notation for cyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate?
The canonical SMILES for cyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate is N#CCOC(=O)CN(CCN1CCC(F)(F)CC1)C(=O)OCc1ccc(NC(=O)Cc2ccc(F)cc2)cc1.
What is the InChIKey of cyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate?
The InChIKey is LJDJSTCJRUSFCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O5/c28-22-5-1-20(2-6-22)17-24(35)32-23-7-3-21(4-8-23)19-39-26(37)34(18-25(36)38-16-11-31)15-14-33-12-9-27(29,30)10-13-33/h1-8H,9-10,12-19H2,(H,32,35).
What are the key properties of cyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate?
cyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate has a molecular weight of 546.55 g/mol, XLogP of 3.74, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-[2-(4,4-difluoropiperidin-1-yl)ethyl-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]methoxycarbonyl]amino]acetate is sourced from PubChem (CID 146471627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).