ethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate

C22H22F3N3O2 — CID 22332792

IUPACethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C(F)(F)F)nc(NC(C)CCc3ccccc3)c2c1
InChIInChI=1S/C22H22F3N3O2/c1-3-30-20(29)16-11-12-18-17(13-16)19(28-21(27-18)22(23,24)25)26-14(2)9-10-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3,(H,26,27,28)
InChIKeyCRGASLQZGBCZNN-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.26
Rot. Bonds7

About ethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate

ethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate (PubChem CID 22332792) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is ethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate
PubChem CID22332792
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Nameethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate
SMILESCCOC(=O)c1ccc2nc(C(F)(F)F)nc(NC(C)CCc3ccccc3)c2c1
InChIInChI=1S/C22H22F3N3O2/c1-3-30-20(29)16-11-12-18-17(13-16)19(28-21(27-18)22(23,24)25)26-14(2)9-10-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3,(H,26,27,28)
InChIKeyCRGASLQZGBCZNN-UHFFFAOYSA-N
XLogP5.26
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-amino-4-(4-phenylbutan-2-ylamino)benzoate
CID 133240212
N-[4-(4-phenylbutan-2-ylamino)-6-(trifluoromethyl)-1,3,5-triazin-2-yl]acetamide
CID 20675899
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498
ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate
CID 90101722
ethyl 4-methyl-3-(4-phenylbutan-2-ylcarbamothioylamino)benzoate
CID 133215847
ethyl 4-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]acetyl]amino]benzoate
CID 2244064
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 4-(trifluoromethyl)benzoate
CID 71823627
2-[[6,7-dimethoxy-2-(trifluoromethyl)quinazolin-4-yl]amino]-3-phenylpropanoic acid
CID 21003485
diethyl 5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 7917436
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] naphthalene-2-carboxylate
CID 2507620
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806110

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate?
The IUPAC name of ethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate (CID 22332792) is ethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate.
What is the SMILES notation for ethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate?
The canonical SMILES for ethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate is CCOC(=O)c1ccc2nc(C(F)(F)F)nc(NC(C)CCc3ccccc3)c2c1.
What is the InChIKey of ethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate?
The InChIKey is CRGASLQZGBCZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-3-30-20(29)16-11-12-18-17(13-16)19(28-21(27-18)22(23,24)25)26-14(2)9-10-15-7-5-4-6-8-15/h4-8,11-14H,3,9-10H2,1-2H3,(H,26,27,28).
What are the key properties of ethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate?
ethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate has a molecular weight of 417.43 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-phenylbutan-2-ylamino)-2-(trifluoromethyl)quinazoline-6-carboxylate is sourced from PubChem (CID 22332792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).