tert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate

C23H23F3N4O4 — CID 55969603

IUPACtert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C23H23F3N4O4/c1-22(2,3)34-21(33)29-17-9-8-14(23(24,25)26)12-18(17)28-19(31)10-11-30-13-27-16-7-5-4-6-15(16)20(30)32/h4-9,12-13H,10-11H2,1-3H3,(H,28,31)(H,29,33)
InChIKeyCDDGRZQUGHMQAM-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.79
Rot. Bonds5

About tert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate (PubChem CID 55969603) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is tert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate
PubChem CID55969603
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Nametert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C23H23F3N4O4/c1-22(2,3)34-21(33)29-17-9-8-14(23(24,25)26)12-18(17)28-19(31)10-11-30-13-27-16-7-5-4-6-15(16)20(30)32/h4-9,12-13H,10-11H2,1-3H3,(H,28,31)(H,29,33)
InChIKeyCDDGRZQUGHMQAM-UHFFFAOYSA-N
XLogP4.79
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate (CID 55969603) is tert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)cc1NC(=O)CCn1cnc2ccccc2c1=O.
What is the InChIKey of tert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate?
The InChIKey is CDDGRZQUGHMQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-22(2,3)34-21(33)29-17-9-8-14(23(24,25)26)12-18(17)28-19(31)10-11-30-13-27-16-7-5-4-6-15(16)20(30)32/h4-9,12-13H,10-11H2,1-3H3,(H,28,31)(H,29,33).
What are the key properties of tert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate has a molecular weight of 476.46 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-4-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 55969603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).