tert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate

C88H80F7N7O21 — CID 162165310

IUPACtert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)CC1.COC(=O)c1cc(CO)ccc1F.COC(=O)c1cc(COc2ccccc2C(N)=O)ccc1F.N#Cc1cc(C=O)ccc1F.N#Cc1cc(CO)ccc1F.NC(=O)c1ccccc1OCc1ccc(F)c(C(=O)O)c1.O=C(O)c1cc(CO)ccc1F
InChIInChI=1S/C24H28FN3O5.C16H14FNO4.C15H12FNO4.C9H9FO3.C8H6FNO.C8H4FNO.C8H7FO3/c1-24(2,3)33-23(31)28-12-10-27(11-13-28)22(30)18-14-16(8-9-19(18)25)15-32-20-7-5-4-6-17(20)21(26)29;1-21-16(20)12-8-10(6-7-13(12)17)9-22-14-5-3-2-4-11(14)15(18)19;16-12-6-5-9(7-11(12)15(19)20)8-21-13-4-2-1-3-10(13)14(17)18;1-13-9(12)7-4-6(5-11)2-3-8(7)10;2*9-8-2-1-6(5-11)3-7(8)4-10;9-7-2-1-5(4-10)3-6(7)8(11)12/h4-9,14H,10-13,15H2,1-3H3,(H2,26,29);2-8H,9H2,1H3,(H2,18,19);1-7H,8H2,(H2,17,18)(H,19,20);2-4,11H,5H2,1H3;1-3,11H,5H2;1-3,5H;1-3,10H,4H2,(H,11,12)
InChIKeyZNAVGFRPUVEETC-UHFFFAOYSA-N
MW1704.62 g/mol
LogP12.51
Rot. Bonds21

About tert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate

tert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate (PubChem CID 162165310) has the molecular formula C88H80F7N7O21 and a molecular weight of 1704.62 g/mol. Its IUPAC name is tert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nametert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate
PubChem CID162165310
Molecular FormulaC88H80F7N7O21
Molecular Weight1704.62 g/mol
Exact Mass1703.53
IUPAC Nametert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)CC1.COC(=O)c1cc(CO)ccc1F.COC(=O)c1cc(COc2ccccc2C(N)=O)ccc1F.N#Cc1cc(C=O)ccc1F.N#Cc1cc(CO)ccc1F.NC(=O)c1ccccc1OCc1ccc(F)c(C(=O)O)c1.O=C(O)c1cc(CO)ccc1F
InChIInChI=1S/C24H28FN3O5.C16H14FNO4.C15H12FNO4.C9H9FO3.C8H6FNO.C8H4FNO.C8H7FO3/c1-24(2,3)33-23(31)28-12-10-27(11-13-28)22(30)18-14-16(8-9-19(18)25)15-32-20-7-5-4-6-17(20)21(26)29;1-21-16(20)12-8-10(6-7-13(12)17)9-22-14-5-3-2-4-11(14)15(18)19;16-12-6-5-9(7-11(12)15(19)20)8-21-13-4-2-1-3-10(13)14(17)18;1-13-9(12)7-4-6(5-11)2-3-8(7)10;2*9-8-2-1-6(5-11)3-7(8)4-10;9-7-2-1-5(4-10)3-6(7)8(11)12/h4-9,14H,10-13,15H2,1-3H3,(H2,26,29);2-8H,9H2,1H3,(H2,18,19);1-7H,8H2,(H2,17,18)(H,19,20);2-4,11H,5H2,1H3;1-3,11H,5H2;1-3,5H;1-3,10H,4H2,(H,11,12)
InChIKeyZNAVGFRPUVEETC-UHFFFAOYSA-N
XLogP12.51
TPSA459.35 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001704.62
LogP ≤ 512.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate with MolForge

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Related Compounds

tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
2-fluoro-5-[(5-formyl-2-methoxyphenoxy)methyl]benzonitrile
CID 103895057
tert-butyl 4-methylpiperazine-1-carboxylate;2-[2-(3-fluoro-4-formylphenyl)ethoxy]benzamide
CID 143593981
2-[[4-fluoro-3-[4-(1-methylpiperidin-4-yl)sulfinylpiperazine-1-carbonyl]phenyl]methoxy]benzamide
CID 11649061
2-fluoro-5-[(2-propanoylphenoxy)methyl]benzonitrile
CID 103758745
tert-butyl 4-[(E)-2-(3-cyano-4-fluorophenyl)ethenyl]-4-hydroxypiperidine-1-carboxylate
CID 86730462
tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate
CID 89169377
methyl 5-[(2-carbamoyl-6-methoxyphenoxy)methyl]-2-fluorobenzoate
CID 58663013
2-[2-[4-fluoro-3-[4-(2-phenoxypropanoyl)piperazine-1-carbonyl]phenyl]ethoxy]benzamide
CID 25218494
4-[5-[(2-carbamoyl-6-methylphenoxy)methyl]-2-fluorobenzoyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 11692122
methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
CID 103758781
2-carbamoylbenzoic acid;methyl 2-cyanobenzoate
CID 157481370

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate?
The IUPAC name of tert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate (CID 162165310) is tert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate.
What is the SMILES notation for tert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate?
The canonical SMILES for tert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(COc3ccccc3C(N)=O)ccc2F)CC1.COC(=O)c1cc(CO)ccc1F.COC(=O)c1cc(COc2ccccc2C(N)=O)ccc1F.N#Cc1cc(C=O)ccc1F.N#Cc1cc(CO)ccc1F.NC(=O)c1ccccc1OCc1ccc(F)c(C(=O)O)c1.O=C(O)c1cc(CO)ccc1F.
What is the InChIKey of tert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate?
The InChIKey is ZNAVGFRPUVEETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O5.C16H14FNO4.C15H12FNO4.C9H9FO3.C8H6FNO.C8H4FNO.C8H7FO3/c1-24(2,3)33-23(31)28-12-10-27(11-13-28)22(30)18-14-16(8-9-19(18)25)15-32-20-7-5-4-6-17(20)21(26)29;1-21-16(20)12-8-10(6-7-13(12)17)9-22-14-5-3-2-4-11(14)15(18)19;16-12-6-5-9(7-11(12)15(19)20)8-21-13-4-2-1-3-10(13)14(17)18;1-13-9(12)7-4-6(5-11)2-3-8(7)10;2*9-8-2-1-6(5-11)3-7(8)4-10;9-7-2-1-5(4-10)3-6(7)8(11)12/h4-9,14H,10-13,15H2,1-3H3,(H2,26,29);2-8H,9H2,1H3,(H2,18,19);1-7H,8H2,(H2,17,18)(H,19,20);2-4,11H,5H2,1H3;1-3,11H,5H2;1-3,5H;1-3,10H,4H2,(H,11,12).
What are the key properties of tert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate?
tert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate has a molecular weight of 1704.62 g/mol, XLogP of 12.51, 21 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoyl]piperazine-1-carboxylate;5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoic acid;2-fluoro-5-formylbenzonitrile;2-fluoro-5-(hydroxymethyl)benzoic acid;2-fluoro-5-(hydroxymethyl)benzonitrile;methyl 5-[(2-carbamoylphenoxy)methyl]-2-fluorobenzoate;methyl 2-fluoro-5-(hydroxymethyl)benzoate is sourced from PubChem (CID 162165310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).