4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

C25H20F3N5O3 — CID 66762835

IUPAC4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1C(F)(F)F
InChIInChI=1S/C25H20F3N5O3/c1-36-20-9-8-15(11-19(20)25(26,27)28)24(35)33-16-5-2-4-14(10-16)12-30-23-18-7-3-6-17(22(29)34)21(18)31-13-32-23/h2-11,13H,12H2,1H3,(H2,29,34)(H,33,35)(H,30,31,32)
InChIKeyKVVZDQBHKUCWQF-UHFFFAOYSA-N
MW495.46 g/mol
LogP4.62
Rot. Bonds7

About 4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66762835) has the molecular formula C25H20F3N5O3 and a molecular weight of 495.46 g/mol. Its IUPAC name is 4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66762835
Molecular FormulaC25H20F3N5O3
Molecular Weight495.46 g/mol
Exact Mass495.15
IUPAC Name4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1C(F)(F)F
InChIInChI=1S/C25H20F3N5O3/c1-36-20-9-8-15(11-19(20)25(26,27)28)24(35)33-16-5-2-4-14(10-16)12-30-23-18-7-3-6-17(22(29)34)21(18)31-13-32-23/h2-11,13H,12H2,1H3,(H2,29,34)(H,33,35)(H,30,31,32)
InChIKeyKVVZDQBHKUCWQF-UHFFFAOYSA-N
XLogP4.62
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66762835) is 4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1C(F)(F)F.
What is the InChIKey of 4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is KVVZDQBHKUCWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O3/c1-36-20-9-8-15(11-19(20)25(26,27)28)24(35)33-16-5-2-4-14(10-16)12-30-23-18-7-3-6-17(22(29)34)21(18)31-13-32-23/h2-11,13H,12H2,1H3,(H2,29,34)(H,33,35)(H,30,31,32).
What are the key properties of 4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 495.46 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-methoxy-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).