N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

C24H22ClF4N5O2 — CID 66584282

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESO=C(C=CCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(F)(F)F
InChIInChI=1S/C24H22ClF4N5O2/c25-17-11-15(6-7-18(17)26)32-23-16-12-20(21(36-24(27,28)29)13-19(16)30-14-31-23)33-22(35)5-4-10-34-8-2-1-3-9-34/h4-7,11-14H,1-3,8-10H2,(H,33,35)(H,30,31,32)
InChIKeyCRKXEIAEAGVNNS-UHFFFAOYSA-N
MW523.92 g/mol
LogP6.05
Rot. Bonds7

About N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (PubChem CID 66584282) has the molecular formula C24H22ClF4N5O2 and a molecular weight of 523.92 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
PubChem CID66584282
Molecular FormulaC24H22ClF4N5O2
Molecular Weight523.92 g/mol
Exact Mass523.14
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
SMILESO=C(C=CCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(F)(F)F
InChIInChI=1S/C24H22ClF4N5O2/c25-17-11-15(6-7-18(17)26)32-23-16-12-20(21(36-24(27,28)29)13-19(16)30-14-31-23)33-22(35)5-4-10-34-8-2-1-3-9-34/h4-7,11-14H,1-3,8-10H2,(H,33,35)(H,30,31,32)
InChIKeyCRKXEIAEAGVNNS-UHFFFAOYSA-N
XLogP6.05
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.92
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(2,2,2-trifluoroethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 11504795
(Z)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide
CID 122235868
4-(azepan-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]but-2-enamide
CID 66584216
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 11511163
N-[4-(3-chloro-4-fluoroanilino)-7-(2,2-difluoroethoxy)quinazolin-6-yl]-5-piperidin-1-ylpent-2-enamide
CID 73024755
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-(oxan-4-yloxy)quinazolin-6-yl]-4-(1,4-oxazepan-4-yl)but-2-enamide
CID 58865003
N-[4-(3-chloro-4-fluoroanilino)-7-(cyclopropylmethoxy)quinazolin-6-yl]-4-[4-(cyclopropylmethyl)piperazin-1-yl]but-2-enamide
CID 54178033
N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
CID 73027065
(E)-4-(azetidin-1-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-(1,4-dioxan-2-ylmethoxy)quinazolin-6-yl]but-2-enamide
CID 146412034
N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)but-2-enamide
CID 78160684
4-(2-azaspiro[3.3]heptan-2-yl)-N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]but-2-enamide
CID 123285497
N-[4-(3-chloro-4-fluoroanilino)-7-[(3S)-oxolan-3-yl]oxyquinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 66936857

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide (CID 66584282) is N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is O=C(C=CCN1CCCCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC(F)(F)F.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
The InChIKey is CRKXEIAEAGVNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF4N5O2/c25-17-11-15(6-7-18(17)26)32-23-16-12-20(21(36-24(27,28)29)13-19(16)30-14-31-23)33-22(35)5-4-10-34-8-2-1-3-9-34/h4-7,11-14H,1-3,8-10H2,(H,33,35)(H,30,31,32).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide has a molecular weight of 523.92 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-(trifluoromethoxy)quinazolin-6-yl]-4-piperidin-1-ylbut-2-enamide is sourced from PubChem (CID 66584282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).