4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol

C29H27F3N4O3 — CID 122648814

IUPAC4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4(O)CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C29H27F3N4O3/c1-38-24-15-18(29(30,31)32)5-6-19(24)20-4-2-3-17-16-34-27(36-25(17)20)35-23-8-7-22(21-9-14-39-26(21)23)28(37)10-12-33-13-11-28/h2-8,15-16,33,37H,9-14H2,1H3,(H,34,35,36)
InChIKeyZUOMWFZAWHKNMI-UHFFFAOYSA-N
MW536.55 g/mol
LogP5.57
Rot. Bonds5

About 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol

4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol (PubChem CID 122648814) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol
PubChem CID122648814
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC Name4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4(O)CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C29H27F3N4O3/c1-38-24-15-18(29(30,31)32)5-6-19(24)20-4-2-3-17-16-34-27(36-25(17)20)35-23-8-7-22(21-9-14-39-26(21)23)28(37)10-12-33-13-11-28/h2-8,15-16,33,37H,9-14H2,1H3,(H,34,35,36)
InChIKeyZUOMWFZAWHKNMI-UHFFFAOYSA-N
XLogP5.57
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol?
The IUPAC name of 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol (CID 122648814) is 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol.
What is the SMILES notation for 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol?
The canonical SMILES for 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol is COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4(O)CCNCC4)c4c3OCC4)nc12.
What is the InChIKey of 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol?
The InChIKey is ZUOMWFZAWHKNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-38-24-15-18(29(30,31)32)5-6-19(24)20-4-2-3-17-16-34-27(36-25(17)20)35-23-8-7-22(21-9-14-39-26(21)23)28(37)10-12-33-13-11-28/h2-8,15-16,33,37H,9-14H2,1H3,(H,34,35,36).
What are the key properties of 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol?
4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol has a molecular weight of 536.55 g/mol, XLogP of 5.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-4-ol is sourced from PubChem (CID 122648814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).