N-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide

C23H25F3N4O — CID 135176629

IUPACN-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide
SMILESCNC(=O)CC(C)c1ccc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C23H25F3N4O/c1-13(10-21(31)27-4)16-8-9-20-19(12-16)22(30-15(3)29-20)28-14(2)17-6-5-7-18(11-17)23(24,25)26/h5-9,11-14H,10H2,1-4H3,(H,27,31)(H,28,29,30)/t13?,14-/m1/s1
InChIKeyNMSQYYFKKUHCIX-ARLHGKGLSA-N
MW430.47 g/mol
LogP5.37
Rot. Bonds6

About N-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide

N-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide (PubChem CID 135176629) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is N-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide.

Molecular Properties

Compound NameN-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide
PubChem CID135176629
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC NameN-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide
SMILESCNC(=O)CC(C)c1ccc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2c1
InChIInChI=1S/C23H25F3N4O/c1-13(10-21(31)27-4)16-8-9-20-19(12-16)22(30-15(3)29-20)28-14(2)17-6-5-7-18(11-17)23(24,25)26/h5-9,11-14H,10H2,1-4H3,(H,27,31)(H,28,29,30)/t13?,14-/m1/s1
InChIKeyNMSQYYFKKUHCIX-ARLHGKGLSA-N
XLogP5.37
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.47
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide?
The IUPAC name of N-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide (CID 135176629) is N-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide.
What is the SMILES notation for N-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide?
The canonical SMILES for N-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide is CNC(=O)CC(C)c1ccc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2c1.
What is the InChIKey of N-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide?
The InChIKey is NMSQYYFKKUHCIX-ARLHGKGLSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-13(10-21(31)27-4)16-8-9-20-19(12-16)22(30-15(3)29-20)28-14(2)17-6-5-7-18(11-17)23(24,25)26/h5-9,11-14H,10H2,1-4H3,(H,27,31)(H,28,29,30)/t13?,14-/m1/s1.
What are the key properties of N-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide?
N-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide has a molecular weight of 430.47 g/mol, XLogP of 5.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide is sourced from PubChem (CID 135176629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).