2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide

C31H32F3N5O2 — CID 58829968

IUPAC2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCCN1CCC[C@H](Oc2ccc(C(F)(F)F)cc2C(=O)Nc2ccc(C)c(-c3ccc4nc(NC)ncc4c3)c2)C1
InChIInChI=1S/C31H32F3N5O2/c1-4-39-13-5-6-24(18-39)41-28-12-9-22(31(32,33)34)15-26(28)29(40)37-23-10-7-19(2)25(16-23)20-8-11-27-21(14-20)17-36-30(35-3)38-27/h7-12,14-17,24H,4-6,13,18H2,1-3H3,(H,37,40)(H,35,36,38)/t24-/m0/s1
InChIKeyDUEKZAJBIAKFNR-DEOSSOPVSA-N
MW563.62 g/mol
LogP6.78
Rot. Bonds7

About 2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide

2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 58829968) has the molecular formula C31H32F3N5O2 and a molecular weight of 563.62 g/mol. Its IUPAC name is 2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
PubChem CID58829968
Molecular FormulaC31H32F3N5O2
Molecular Weight563.62 g/mol
Exact Mass563.25
IUPAC Name2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
SMILESCCN1CCC[C@H](Oc2ccc(C(F)(F)F)cc2C(=O)Nc2ccc(C)c(-c3ccc4nc(NC)ncc4c3)c2)C1
InChIInChI=1S/C31H32F3N5O2/c1-4-39-13-5-6-24(18-39)41-28-12-9-22(31(32,33)34)15-26(28)29(40)37-23-10-7-19(2)25(16-23)20-8-11-27-21(14-20)17-36-30(35-3)38-27/h7-12,14-17,24H,4-6,13,18H2,1-3H3,(H,37,40)(H,35,36,38)/t24-/m0/s1
InChIKeyDUEKZAJBIAKFNR-DEOSSOPVSA-N
XLogP6.78
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Kinase inhibitor, 5
CID 71463554
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 26
CID 57340674
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(4-(1-methylpiperidin-4-yloxy)phenyl)benzamide
CID 16086101
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76321453
3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108401
3-fluoro-N-[2-methyl-5-(2-morpholin-4-ylethoxy)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 137657103
2-Amino-N-[4-Methoxy-3-(Trifluoromethyl)phenyl]-4-Methyl-3-[2-(Methylamino)quinazolin-6-Yl]benzamide
CID 86583042
6-((6-acetamidopyrimidin-4-yl)oxy)-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-1-naphthamide
CID 67406169
N-[5-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76310511
N-[5-[(4-hydroxypiperidin-1-yl)methyl]-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76325036

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide (CID 58829968) is 2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide is CCN1CCC[C@H](Oc2ccc(C(F)(F)F)cc2C(=O)Nc2ccc(C)c(-c3ccc4nc(NC)ncc4c3)c2)C1.
What is the InChIKey of 2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
The InChIKey is DUEKZAJBIAKFNR-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H32F3N5O2/c1-4-39-13-5-6-24(18-39)41-28-12-9-22(31(32,33)34)15-26(28)29(40)37-23-10-7-19(2)25(16-23)20-8-11-27-21(14-20)17-36-30(35-3)38-27/h7-12,14-17,24H,4-6,13,18H2,1-3H3,(H,37,40)(H,35,36,38)/t24-/m0/s1.
What are the key properties of 2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide?
2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 563.62 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58829968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).