tert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate

C26H34F2N2O4 — CID 58721918

IUPACtert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(CN(CCCF)C(=O)OC(C)(C)C)cc2)c(F)c1
InChIInChI=1S/C26H34F2N2O4/c1-25(2,3)33-23(31)29-20-12-13-21(22(28)16-20)19-10-8-18(9-11-19)17-30(15-7-14-27)24(32)34-26(4,5)6/h8-13,16H,7,14-15,17H2,1-6H3,(H,29,31)
InChIKeyYJKAOJNPVLVFEI-UHFFFAOYSA-N
MW476.56 g/mol
LogP6.94
Rot. Bonds7

About tert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate

tert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate (PubChem CID 58721918) has the molecular formula C26H34F2N2O4 and a molecular weight of 476.56 g/mol. Its IUPAC name is tert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate
PubChem CID58721918
Molecular FormulaC26H34F2N2O4
Molecular Weight476.56 g/mol
Exact Mass476.25
IUPAC Nametert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(CN(CCCF)C(=O)OC(C)(C)C)cc2)c(F)c1
InChIInChI=1S/C26H34F2N2O4/c1-25(2,3)33-23(31)29-20-12-13-21(22(28)16-20)19-10-8-18(9-11-19)17-30(15-7-14-27)24(32)34-26(4,5)6/h8-13,16H,7,14-15,17H2,1-6H3,(H,29,31)
InChIKeyYJKAOJNPVLVFEI-UHFFFAOYSA-N
XLogP6.94
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate?
The IUPAC name of tert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate (CID 58721918) is tert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(CN(CCCF)C(=O)OC(C)(C)C)cc2)c(F)c1.
What is the InChIKey of tert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate?
The InChIKey is YJKAOJNPVLVFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O4/c1-25(2,3)33-23(31)29-20-12-13-21(22(28)16-20)19-10-8-18(9-11-19)17-30(15-7-14-27)24(32)34-26(4,5)6/h8-13,16H,7,14-15,17H2,1-6H3,(H,29,31).
What are the key properties of tert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate?
tert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate has a molecular weight of 476.56 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]methyl]-N-(3-fluoropropyl)carbamate is sourced from PubChem (CID 58721918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).