N-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide

C20H18F3N3O3S — CID 70875472

IUPACN-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide
SMILESCCCC(=O)Nn1c(SCc2cccc(OC(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H18F3N3O3S/c1-2-6-17(27)25-26-18(28)15-9-3-4-10-16(15)24-19(26)30-12-13-7-5-8-14(11-13)29-20(21,22)23/h3-5,7-11H,2,6,12H2,1H3,(H,25,27)
InChIKeyFRIBDQNZWZFBGD-UHFFFAOYSA-N
MW437.44 g/mol
LogP4.46
Rot. Bonds7

About N-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide

N-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide (PubChem CID 70875472) has the molecular formula C20H18F3N3O3S and a molecular weight of 437.44 g/mol. Its IUPAC name is N-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide.

Molecular Properties

Compound NameN-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide
PubChem CID70875472
Molecular FormulaC20H18F3N3O3S
Molecular Weight437.44 g/mol
Exact Mass437.10
IUPAC NameN-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide
SMILESCCCC(=O)Nn1c(SCc2cccc(OC(F)(F)F)c2)nc2ccccc2c1=O
InChIInChI=1S/C20H18F3N3O3S/c1-2-6-17(27)25-26-18(28)15-9-3-4-10-16(15)24-19(26)30-12-13-7-5-8-14(11-13)29-20(21,22)23/h3-5,7-11H,2,6,12H2,1H3,(H,25,27)
InChIKeyFRIBDQNZWZFBGD-UHFFFAOYSA-N
XLogP4.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide?
The IUPAC name of N-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide (CID 70875472) is N-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide.
What is the SMILES notation for N-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide?
The canonical SMILES for N-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide is CCCC(=O)Nn1c(SCc2cccc(OC(F)(F)F)c2)nc2ccccc2c1=O.
What is the InChIKey of N-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide?
The InChIKey is FRIBDQNZWZFBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O3S/c1-2-6-17(27)25-26-18(28)15-9-3-4-10-16(15)24-19(26)30-12-13-7-5-8-14(11-13)29-20(21,22)23/h3-5,7-11H,2,6,12H2,1H3,(H,25,27).
What are the key properties of N-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide?
N-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide has a molecular weight of 437.44 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-2-[[3-(trifluoromethoxy)phenyl]methylsulfanyl]quinazolin-3-yl]butanamide is sourced from PubChem (CID 70875472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).