tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

C23H29F2N3O4 — CID 140823907

IUPACtert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NCc2ccc(F)cc2)c(F)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H29F2N3O4/c1-22(2,3)31-20(29)27-17-12-11-16(26-13-14-7-9-15(24)10-8-14)18(25)19(17)28-21(30)32-23(4,5)6/h7-12,26H,13H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyFMFALPPGJCLTNA-UHFFFAOYSA-N
MW449.50 g/mol
LogP6.27
Rot. Bonds5

About tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate

tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (PubChem CID 140823907) has the molecular formula C23H29F2N3O4 and a molecular weight of 449.50 g/mol. Its IUPAC name is tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
PubChem CID140823907
Molecular FormulaC23H29F2N3O4
Molecular Weight449.50 g/mol
Exact Mass449.21
IUPAC Nametert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NCc2ccc(F)cc2)c(F)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H29F2N3O4/c1-22(2,3)31-20(29)27-17-12-11-16(26-13-14-7-9-15(24)10-8-14)18(25)19(17)28-21(30)32-23(4,5)6/h7-12,26H,13H2,1-6H3,(H,27,29)(H,28,30)
InChIKeyFMFALPPGJCLTNA-UHFFFAOYSA-N
XLogP6.27
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methyl-prop-2-ynylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 140823909
tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate
CID 107240795
tert-butyl N-[2-[(4-fluorophenyl)methylamino]propyl]carbamate
CID 103387257
tert-butyl N-[4-fluoro-2-(1H-pyrrol-2-ylmethylamino)phenyl]carbamate
CID 107240774
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methanesulfinic acid
CID 174589000
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[4-fluoro-2-(pyrimidin-4-ylmethylamino)phenyl]carbamate
CID 107240729
tert-butyl N-[4-(4-fluorophenyl)-2-(methylamino)phenyl]carbamate
CID 147462087
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54757476
tert-butyl N-[2-chloro-4-(chloromethyl)phenyl]carbamate
CID 117236536

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate (CID 140823907) is tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NCc2ccc(F)cc2)c(F)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
The InChIKey is FMFALPPGJCLTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N3O4/c1-22(2,3)31-20(29)27-17-12-11-16(26-13-14-7-9-15(24)10-8-14)18(25)19(17)28-21(30)32-23(4,5)6/h7-12,26H,13H2,1-6H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate?
tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate has a molecular weight of 449.50 g/mol, XLogP of 6.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-fluoro-3-[(4-fluorophenyl)methylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate is sourced from PubChem (CID 140823907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).