N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide

C20H16F3N3O4 — CID 16767097

IUPACN-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide
SMILESO=C(CCCn1c(C(F)(F)F)nc2ccccc2c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16F3N3O4/c21-20(22,23)19-25-14-5-2-1-4-13(14)18(28)26(19)9-3-6-17(27)24-12-7-8-15-16(10-12)30-11-29-15/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,24,27)
InChIKeyWFSFXCNUEYCYPW-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.56
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide

N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide (PubChem CID 16767097) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide
PubChem CID16767097
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide
SMILESO=C(CCCn1c(C(F)(F)F)nc2ccccc2c1=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H16F3N3O4/c21-20(22,23)19-25-14-5-2-1-4-13(14)18(28)26(19)9-3-6-17(27)24-12-7-8-15-16(10-12)30-11-29-15/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,24,27)
InChIKeyWFSFXCNUEYCYPW-UHFFFAOYSA-N
XLogP3.56
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[3-(3-hydroxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2575529
N-(1,3-benzodioxol-5-yl)-6-(4-oxo-1,2,3-benzotriazin-3-yl)hexanamide
CID 4975940
N-(1,3-benzodioxol-5-yl)-6-(2,4-dioxo-1H-quinazolin-3-yl)hexanamide
CID 4904247
N-(1,3-benzodioxol-5-yl)-3-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 23917161
N-(1,3-benzodioxol-5-yl)-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylacetamide
CID 2309170
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-oxoquinazolin-3-yl)butanamide
CID 4911549
N-(1,3-benzodioxol-5-yl)-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2125175
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(9-oxoacridin-10-yl)butanamide
CID 15998549
N-(1,3-benzodioxol-5-yl)-2-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylacetamide
CID 9457994
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-indolo[3,2-b]quinoxalin-6-ylpropanamide
CID 108806354
N-(1,3-benzodioxol-5-yl)-3-phenylpropanamide
CID 785916
N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882447

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide (CID 16767097) is N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide is O=C(CCCn1c(C(F)(F)F)nc2ccccc2c1=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide?
The InChIKey is WFSFXCNUEYCYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c21-20(22,23)19-25-14-5-2-1-4-13(14)18(28)26(19)9-3-6-17(27)24-12-7-8-15-16(10-12)30-11-29-15/h1-2,4-5,7-8,10H,3,6,9,11H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide?
N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide has a molecular weight of 419.36 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-[4-oxo-2-(trifluoromethyl)quinazolin-3-yl]butanamide is sourced from PubChem (CID 16767097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).