tert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate

C23H28F2N2O3 — CID 86894203

IUPACtert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate
SMILESCC(CCc1ccc(F)c(F)c1)NC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H28F2N2O3/c1-15(5-6-16-9-12-19(24)20(25)13-16)26-21(28)14-17-7-10-18(11-8-17)27-22(29)30-23(2,3)4/h7-13,15H,5-6,14H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyYVRKXYKOOIDHSU-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.99
Rot. Bonds7

About tert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate

tert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate (PubChem CID 86894203) has the molecular formula C23H28F2N2O3 and a molecular weight of 418.48 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate
PubChem CID86894203
Molecular FormulaC23H28F2N2O3
Molecular Weight418.48 g/mol
Exact Mass418.21
IUPAC Nametert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate
SMILESCC(CCc1ccc(F)c(F)c1)NC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H28F2N2O3/c1-15(5-6-16-9-12-19(24)20(25)13-16)26-21(28)14-17-7-10-18(11-8-17)27-22(29)30-23(2,3)4/h7-13,15H,5-6,14H2,1-4H3,(H,26,28)(H,27,29)
InChIKeyYVRKXYKOOIDHSU-UHFFFAOYSA-N
XLogP4.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate (CID 86894203) is tert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate is CC(CCc1ccc(F)c(F)c1)NC(=O)Cc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate?
The InChIKey is YVRKXYKOOIDHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O3/c1-15(5-6-16-9-12-19(24)20(25)13-16)26-21(28)14-17-7-10-18(11-8-17)27-22(29)30-23(2,3)4/h7-13,15H,5-6,14H2,1-4H3,(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate?
tert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate has a molecular weight of 418.48 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[4-(3,4-difluorophenyl)butan-2-ylamino]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 86894203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).