4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide

C27H24F3N5O4 — CID 66763519

IUPAC4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide
SMILESCOCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C27H24F3N5O4/c1-38-13-12-22(35-25-21-7-3-6-20(24(31)36)23(21)32-15-33-25)17-4-2-5-18(14-17)34-26(37)16-8-10-19(11-9-16)39-27(28,29)30/h2-11,14-15,22H,12-13H2,1H3,(H2,31,36)(H,34,37)(H,32,33,35)
InChIKeyHIUMPNPHWNCFBW-UHFFFAOYSA-N
MW539.51 g/mol
LogP5.07
Rot. Bonds10

About 4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide

4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide (PubChem CID 66763519) has the molecular formula C27H24F3N5O4 and a molecular weight of 539.51 g/mol. Its IUPAC name is 4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide
PubChem CID66763519
Molecular FormulaC27H24F3N5O4
Molecular Weight539.51 g/mol
Exact Mass539.18
IUPAC Name4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide
SMILESCOCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C27H24F3N5O4/c1-38-13-12-22(35-25-21-7-3-6-20(24(31)36)23(21)32-15-33-25)17-4-2-5-18(14-17)34-26(37)16-8-10-19(11-9-16)39-27(28,29)30/h2-11,14-15,22H,12-13H2,1H3,(H2,31,36)(H,34,37)(H,32,33,35)
InChIKeyHIUMPNPHWNCFBW-UHFFFAOYSA-N
XLogP5.07
TPSA128.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.51
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide (CID 66763519) is 4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide is COCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
The InChIKey is HIUMPNPHWNCFBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4/c1-38-13-12-22(35-25-21-7-3-6-20(24(31)36)23(21)32-15-33-25)17-4-2-5-18(14-17)34-26(37)16-8-10-19(11-9-16)39-27(28,29)30/h2-11,14-15,22H,12-13H2,1H3,(H2,31,36)(H,34,37)(H,32,33,35).
What are the key properties of 4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide?
4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide has a molecular weight of 539.51 g/mol, XLogP of 5.07, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methoxy-1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]propyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).