ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate

C24H23F3N4O4 — CID 68628228

IUPACethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3c2)C1
InChIInChI=1S/C24H23F3N4O4/c1-2-34-23(33)16-4-3-11-31(13-16)22(32)15-5-10-19-20(12-15)28-14-29-21(19)30-17-6-8-18(9-7-17)35-24(25,26)27/h5-10,12,14,16H,2-4,11,13H2,1H3,(H,28,29,30)
InChIKeyRBLUGQGHRAOFAU-UHFFFAOYSA-N
MW488.47 g/mol
LogP4.69
Rot. Bonds6

About ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate

ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate (PubChem CID 68628228) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate
PubChem CID68628228
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Nameethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2ccc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3c2)C1
InChIInChI=1S/C24H23F3N4O4/c1-2-34-23(33)16-4-3-11-31(13-16)22(32)15-5-10-19-20(12-15)28-14-29-21(19)30-17-6-8-18(9-7-17)35-24(25,26)27/h5-10,12,14,16H,2-4,11,13H2,1H3,(H,28,29,30)
InChIKeyRBLUGQGHRAOFAU-UHFFFAOYSA-N
XLogP4.69
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(5-propylazocan-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 126745159
(3-hydroxypyrrolidin-1-yl)-[4-[4-(trifluoromethoxy)anilino]quinazolin-7-yl]methanone
CID 68627621
ethyl (3S)-1-(naphthalene-2-carbonyl)piperidine-3-carboxylate
CID 26710230
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308
ethyl 1-(1,3-benzoxazole-6-carbonyl)piperidine-3-carboxylate
CID 110765068
N-(3-methoxypropyl)-4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxamide
CID 71001471
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738
ethyl 1-(4-tert-butylbenzoyl)piperidine-3-carboxylate
CID 3436669
ethane;methanol;1-piperidin-1-yl-2-[[7-(trifluoromethoxy)quinazolin-4-yl]amino]ethanone
CID 178127315
ethyl (3R)-1-(1-ethylbenzotriazole-5-carbonyl)piperidine-3-carboxylate
CID 31463500
ethyl (3S)-1-[4-(phenoxycarbonylamino)benzoyl]piperidine-3-carboxylate
CID 156780894
ethyl (3S)-1-(4-chloro-3-fluorobenzoyl)piperidine-3-carboxylate
CID 103876654

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate (CID 68628228) is ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2ccc3c(Nc4ccc(OC(F)(F)F)cc4)ncnc3c2)C1.
What is the InChIKey of ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate?
The InChIKey is RBLUGQGHRAOFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-2-34-23(33)16-4-3-11-31(13-16)22(32)15-5-10-19-20(12-15)28-14-29-21(19)30-17-6-8-18(9-7-17)35-24(25,26)27/h5-10,12,14,16H,2-4,11,13H2,1H3,(H,28,29,30).
What are the key properties of ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate?
ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate has a molecular weight of 488.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-(trifluoromethoxy)anilino]quinazoline-7-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 68628228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).