(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone

C26H29F3N4O2 — CID 126745159

IUPAC(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
SMILESCCCC1CCCN(C(=O)c2ccc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3c2)CCC1
InChIInChI=1S/C26H29F3N4O2/c1-2-5-18-6-3-14-33(15-4-7-18)25(34)19-8-13-22-23(16-19)30-17-31-24(22)32-20-9-11-21(12-10-20)35-26(27,28)29/h8-13,16-18H,2-7,14-15H2,1H3,(H,30,31,32)
InChIKeyMXJFXESVWNJWQQ-UHFFFAOYSA-N
MW486.54 g/mol
LogP6.70
Rot. Bonds6

About (5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone

(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone (PubChem CID 126745159) has the molecular formula C26H29F3N4O2 and a molecular weight of 486.54 g/mol. Its IUPAC name is (5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone.

Molecular Properties

Compound Name(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
PubChem CID126745159
Molecular FormulaC26H29F3N4O2
Molecular Weight486.54 g/mol
Exact Mass486.22
IUPAC Name(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
SMILESCCCC1CCCN(C(=O)c2ccc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3c2)CCC1
InChIInChI=1S/C26H29F3N4O2/c1-2-5-18-6-3-14-33(15-4-7-18)25(34)19-8-13-22-23(16-19)30-17-31-24(22)32-20-9-11-21(12-10-20)35-26(27,28)29/h8-13,16-18H,2-7,14-15H2,1H3,(H,30,31,32)
InChIKeyMXJFXESVWNJWQQ-UHFFFAOYSA-N
XLogP6.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone with MolForge

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Related Compounds

ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate
CID 68628228
(3-hydroxypyrrolidin-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 68627621
N-(3-methoxypropyl)-4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxamide
CID 71001471
[4-[7-(methylsulfanylamino)quinazolin-4-yl]piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139473326
N-methyl-4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazoline-7-carboxamide
CID 139466585
N-[4-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]quinazolin-7-yl]methanesulfonamide
CID 139466630
N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxamide
CID 141380017
4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbaldehyde
CID 126745164
piperidin-1-yl-[2-[4-(trifluoromethoxy)anilino]-3H-benzimidazol-5-yl]methanone
CID 155001431
ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone
CID 178127315
[4-(7-methylquinazolin-4-yl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 139466461
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-[[7-(trifluoromethyl)quinazolin-4-yl]amino]benzamide
CID 21273959

Frequently Asked Questions

What is the IUPAC name of (5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone?
The IUPAC name of (5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone (CID 126745159) is (5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone.
What is the SMILES notation for (5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone?
The canonical SMILES for (5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone is CCCC1CCCN(C(=O)c2ccc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3c2)CCC1.
What is the InChIKey of (5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone?
The InChIKey is MXJFXESVWNJWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2/c1-2-5-18-6-3-14-33(15-4-7-18)25(34)19-8-13-22-23(16-19)30-17-31-24(22)32-20-9-11-21(12-10-20)35-26(27,28)29/h8-13,16-18H,2-7,14-15H2,1H3,(H,30,31,32).
What are the key properties of (5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone?
(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone has a molecular weight of 486.54 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone is sourced from PubChem (CID 126745159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).