N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide

C23H24F3N5O — CID 21273959

IUPACN-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Nc2ncnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C23H24F3N5O/c1-2-31-11-3-4-18(31)13-27-22(32)15-5-8-17(9-6-15)30-21-19-10-7-16(23(24,25)26)12-20(19)28-14-29-21/h5-10,12,14,18H,2-4,11,13H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyIZUJYHCNSJZLMO-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.61
Rot. Bonds6

About N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide

N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide (PubChem CID 21273959) has the molecular formula C23H24F3N5O and a molecular weight of 443.47 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide
PubChem CID21273959
Molecular FormulaC23H24F3N5O
Molecular Weight443.47 g/mol
Exact Mass443.19
IUPAC NameN-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide
SMILESCCN1CCCC1CNC(=O)c1ccc(Nc2ncnc3cc(C(F)(F)F)ccc23)cc1
InChIInChI=1S/C23H24F3N5O/c1-2-31-11-3-4-18(31)13-27-22(32)15-5-8-17(9-6-15)30-21-19-10-7-16(23(24,25)26)12-20(19)28-14-29-21/h5-10,12,14,18H,2-4,11,13H2,1H3,(H,27,32)(H,28,29,30)
InChIKeyIZUJYHCNSJZLMO-UHFFFAOYSA-N
XLogP4.61
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide?
The IUPAC name of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide (CID 21273959) is N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide.
What is the SMILES notation for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide?
The canonical SMILES for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide is CCN1CCCC1CNC(=O)c1ccc(Nc2ncnc3cc(C(F)(F)F)ccc23)cc1.
What is the InChIKey of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide?
The InChIKey is IZUJYHCNSJZLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O/c1-2-31-11-3-4-18(31)13-27-22(32)15-5-8-17(9-6-15)30-21-19-10-7-16(23(24,25)26)12-20(19)28-14-29-21/h5-10,12,14,18H,2-4,11,13H2,1H3,(H,27,32)(H,28,29,30).
What are the key properties of N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide?
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide has a molecular weight of 443.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide is sourced from PubChem (CID 21273959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).