1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one

C21H20F2N4O — CID 56573974

IUPAC1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one
SMILESO=C1CCCCN1c1cccc(CNc2nc(C(F)F)nc3ccccc23)c1
InChIInChI=1S/C21H20F2N4O/c22-19(23)21-25-17-9-2-1-8-16(17)20(26-21)24-13-14-6-5-7-15(12-14)27-11-4-3-10-18(27)28/h1-2,5-9,12,19H,3-4,10-11,13H2,(H,24,25,26)
InChIKeyGCTWWMCBZSUSSZ-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.70
Rot. Bonds5

About 1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one

1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one (PubChem CID 56573974) has the molecular formula C21H20F2N4O and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one
PubChem CID56573974
Molecular FormulaC21H20F2N4O
Molecular Weight382.41 g/mol
Exact Mass382.16
IUPAC Name1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one
SMILESO=C1CCCCN1c1cccc(CNc2nc(C(F)F)nc3ccccc23)c1
InChIInChI=1S/C21H20F2N4O/c22-19(23)21-25-17-9-2-1-8-16(17)20(26-21)24-13-14-6-5-7-15(12-14)27-11-4-3-10-18(27)28/h1-2,5-9,12,19H,3-4,10-11,13H2,(H,24,25,26)
InChIKeyGCTWWMCBZSUSSZ-UHFFFAOYSA-N
XLogP4.70
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(difluoromethyl)-N-[(4-methylphenyl)methyl]quinazolin-4-amine
CID 56553646
1-[3-[(propan-2-ylamino)methyl]phenyl]piperidin-2-one
CID 113352085
1-[3-(methylaminomethyl)phenyl]piperidin-2-one
CID 63272190
1-[3-[[(6-methyl-2-pyridinyl)amino]methyl]phenyl]pyrrolidin-2-one
CID 133482001
2-(furan-2-yl)-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]quinoline-4-carboxamide
CID 39004028
1-[3-[(chloroamino)methyl]phenyl]pyrrolidin-2-one
CID 88577305
3,3-dimethyl-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]butanamide
CID 39004153
4-[[[3-(2-oxopyrrolidin-1-yl)phenyl]methylamino]methyl]benzoic acid
CID 122030295
2-amino-N-[[3-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-phenylpropanamide
CID 119289931
1-[3-[[(5-chloro-2-methoxypyrimidin-4-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 99632936
ethane;1-(3-ethylphenyl)piperidin-2-one
CID 171523765
1-[3-[[(1-methyl-4,5-dihydroimidazol-2-yl)amino]methyl]phenyl]pyrrolidin-2-one
CID 120970003

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one?
The IUPAC name of 1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one (CID 56573974) is 1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one.
What is the SMILES notation for 1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one?
The canonical SMILES for 1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one is O=C1CCCCN1c1cccc(CNc2nc(C(F)F)nc3ccccc23)c1.
What is the InChIKey of 1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one?
The InChIKey is GCTWWMCBZSUSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O/c22-19(23)21-25-17-9-2-1-8-16(17)20(26-21)24-13-14-6-5-7-15(12-14)27-11-4-3-10-18(27)28/h1-2,5-9,12,19H,3-4,10-11,13H2,(H,24,25,26).
What are the key properties of 1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one?
1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one has a molecular weight of 382.41 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[2-(difluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]piperidin-2-one is sourced from PubChem (CID 56573974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).