N-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide

C24H27F3N4O3 — CID 147484268

IUPACN-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide
SMILESCONC(=O)CC(C)c1cc2c(N[C@H](C)c3cccc(C(F)(F)F)c3)nc(C)nc2cc1OC
InChIInChI=1S/C24H27F3N4O3/c1-13(9-22(32)31-34-5)18-11-19-20(12-21(18)33-4)29-15(3)30-23(19)28-14(2)16-7-6-8-17(10-16)24(25,26)27/h6-8,10-14H,9H2,1-5H3,(H,31,32)(H,28,29,30)/t13?,14-/m1/s1
InChIKeyFEGODTABPRQZKF-ARLHGKGLSA-N
MW476.50 g/mol
LogP5.31
Rot. Bonds8

About N-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide

N-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide (PubChem CID 147484268) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is N-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide.

Molecular Properties

Compound NameN-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide
PubChem CID147484268
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC NameN-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide
SMILESCONC(=O)CC(C)c1cc2c(N[C@H](C)c3cccc(C(F)(F)F)c3)nc(C)nc2cc1OC
InChIInChI=1S/C24H27F3N4O3/c1-13(9-22(32)31-34-5)18-11-19-20(12-21(18)33-4)29-15(3)30-23(19)28-14(2)16-7-6-8-17(10-16)24(25,26)27/h6-8,10-14H,9H2,1-5H3,(H,31,32)(H,28,29,30)/t13?,14-/m1/s1
InChIKeyFEGODTABPRQZKF-ARLHGKGLSA-N
XLogP5.31
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide?
The IUPAC name of N-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide (CID 147484268) is N-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide.
What is the SMILES notation for N-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide?
The canonical SMILES for N-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide is CONC(=O)CC(C)c1cc2c(N[C@H](C)c3cccc(C(F)(F)F)c3)nc(C)nc2cc1OC.
What is the InChIKey of N-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide?
The InChIKey is FEGODTABPRQZKF-ARLHGKGLSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c1-13(9-22(32)31-34-5)18-11-19-20(12-21(18)33-4)29-15(3)30-23(19)28-14(2)16-7-6-8-17(10-16)24(25,26)27/h6-8,10-14H,9H2,1-5H3,(H,31,32)(H,28,29,30)/t13?,14-/m1/s1.
What are the key properties of N-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide?
N-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide has a molecular weight of 476.50 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-3-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]butanamide is sourced from PubChem (CID 147484268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).