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

C29H27F3N4O3 — CID 122648836

IUPAC4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4O)c4c3OCC4)nc12
InChIInChI=1S/C29H27F3N4O3/c1-38-25-13-17(29(30,31)32)5-6-20(25)21-4-2-3-16-14-34-28(36-26(16)21)35-23-8-7-18(22-10-12-39-27(22)23)19-9-11-33-15-24(19)37/h2-8,13-14,19,24,33,37H,9-12,15H2,1H3,(H,34,35,36)
InChIKeyNWGXCHQOMDQXAS-UHFFFAOYSA-N
MW536.55 g/mol
LogP5.44
Rot. Bonds5

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

4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol (PubChem CID 122648836) 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-3-ol.

Molecular Properties

Compound Name4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol
PubChem CID122648836
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-3-ol
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4O)c4c3OCC4)nc12
InChIInChI=1S/C29H27F3N4O3/c1-38-25-13-17(29(30,31)32)5-6-20(25)21-4-2-3-16-14-34-28(36-26(16)21)35-23-8-7-18(22-10-12-39-27(22)23)19-9-11-33-15-24(19)37/h2-8,13-14,19,24,33,37H,9-12,15H2,1H3,(H,34,35,36)
InChIKeyNWGXCHQOMDQXAS-UHFFFAOYSA-N
XLogP5.44
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 ≤ 55.44
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-3-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-3-ol (CID 122648836) is 4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-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-3-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-3-ol is COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C4CCNCC4O)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-3-ol?
The InChIKey is NWGXCHQOMDQXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-38-25-13-17(29(30,31)32)5-6-20(25)21-4-2-3-16-14-34-28(36-26(16)21)35-23-8-7-18(22-10-12-39-27(22)23)19-9-11-33-15-24(19)37/h2-8,13-14,19,24,33,37H,9-12,15H2,1H3,(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-3-ol?
4-[7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-3-ol has a molecular weight of 536.55 g/mol, XLogP of 5.44, 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-3-ol is sourced from PubChem (CID 122648836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).