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

C25H20F3N5O3 — CID 66762825

IUPAC4-[1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide
SMILESCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H20F3N5O3/c1-14(32-23-20-7-3-6-19(22(29)34)21(20)30-13-31-23)16-4-2-5-17(12-16)33-24(35)15-8-10-18(11-9-15)36-25(26,27)28/h2-14H,1H3,(H2,29,34)(H,33,35)(H,30,31,32)
InChIKeySZUFVMKRAKNXNR-UHFFFAOYSA-N
MW495.46 g/mol
LogP5.05
Rot. Bonds7

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

4-[1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide (PubChem CID 66762825) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 4-[1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide
PubChem CID66762825
Molecular FormulaC25H20F3N5O3
Molecular Weight495.46 g/mol
Exact Mass495.15
IUPAC Name4-[1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide
SMILESCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H20F3N5O3/c1-14(32-23-20-7-3-6-19(22(29)34)21(20)30-13-31-23)16-4-2-5-17(12-16)33-24(35)15-8-10-18(11-9-15)36-25(26,27)28/h2-14H,1H3,(H2,29,34)(H,33,35)(H,30,31,32)
InChIKeySZUFVMKRAKNXNR-UHFFFAOYSA-N
XLogP5.05
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.46
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide (CID 66762825) is 4-[1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide is CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 4-[1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The InChIKey is SZUFVMKRAKNXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3/c1-14(32-23-20-7-3-6-19(22(29)34)21(20)30-13-31-23)16-4-2-5-17(12-16)33-24(35)15-8-10-18(11-9-15)36-25(26,27)28/h2-14H,1H3,(H2,29,34)(H,33,35)(H,30,31,32).
What are the key properties of 4-[1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide?
4-[1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide has a molecular weight of 495.46 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]ethylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).