tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate

C32H36F2N4O6 — CID 166779946

IUPACtert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate
SMILESCc1cc(C(=O)Nc2ccc(NC(=O)OC(C)(C)C)c(F)c2)c(C)cc1C(=O)Nc1ccc(NC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C32H36F2N4O6/c1-17-13-22(28(40)36-20-10-12-26(24(34)16-20)38-30(42)44-32(6,7)8)18(2)14-21(17)27(39)35-19-9-11-25(23(33)15-19)37-29(41)43-31(3,4)5/h9-16H,1-8H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)
InChIKeyAJSFAERAXQQPTL-UHFFFAOYSA-N
MW610.66 g/mol
LogP7.78
Rot. Bonds6

About tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate

tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate (PubChem CID 166779946) has the molecular formula C32H36F2N4O6 and a molecular weight of 610.66 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate
PubChem CID166779946
Molecular FormulaC32H36F2N4O6
Molecular Weight610.66 g/mol
Exact Mass610.26
IUPAC Nametert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate
SMILESCc1cc(C(=O)Nc2ccc(NC(=O)OC(C)(C)C)c(F)c2)c(C)cc1C(=O)Nc1ccc(NC(=O)OC(C)(C)C)c(F)c1
InChIInChI=1S/C32H36F2N4O6/c1-17-13-22(28(40)36-20-10-12-26(24(34)16-20)38-30(42)44-32(6,7)8)18(2)14-21(17)27(39)35-19-9-11-25(23(33)15-19)37-29(41)43-31(3,4)5/h9-16H,1-8H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)
InChIKeyAJSFAERAXQQPTL-UHFFFAOYSA-N
XLogP7.78
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 57.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N-[4-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-fluorophenyl]carbamate
CID 137353517
tert-butyl N-[2-fluoro-5-[(4-fluoro-2-iodobenzoyl)amino]phenyl]carbamate
CID 55967533
trifluoro-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]boranuide
CID 86810523
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-(3-fluoro-4-methoxyphenyl)carbamate
CID 65143046
tert-butyl N-[4-fluoro-3-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]carbamate
CID 137353546
tert-butyl N-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorophenyl]carbamate
CID 168537909
tert-butyl N-(2-acetyl-4-methylphenyl)carbamate
CID 143444258
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-[5-[(3-acetamidobenzoyl)amino]-2-fluorophenyl]carbamate
CID 55768268

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate (CID 166779946) is tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate is Cc1cc(C(=O)Nc2ccc(NC(=O)OC(C)(C)C)c(F)c2)c(C)cc1C(=O)Nc1ccc(NC(=O)OC(C)(C)C)c(F)c1.
What is the InChIKey of tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate?
The InChIKey is AJSFAERAXQQPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N4O6/c1-17-13-22(28(40)36-20-10-12-26(24(34)16-20)38-30(42)44-32(6,7)8)18(2)14-21(17)27(39)35-19-9-11-25(23(33)15-19)37-29(41)43-31(3,4)5/h9-16H,1-8H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42).
What are the key properties of tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate has a molecular weight of 610.66 g/mol, XLogP of 7.78, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-4-[[4-[[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]-2,5-dimethylbenzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 166779946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).