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

C30H28F3N5O3 — CID 122648829

IUPAC7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C(=O)NC4CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C30H28F3N5O3/c1-40-25-15-18(30(31,32)33)5-6-20(25)21-4-2-3-17-16-35-29(38-26(17)21)37-24-8-7-23(22-11-14-41-27(22)24)28(39)36-19-9-12-34-13-10-19/h2-8,15-16,19,34H,9-14H2,1H3,(H,36,39)(H,35,37,38)
InChIKeyVOSGBYYRYRDCLX-UHFFFAOYSA-N
MW563.58 g/mol
LogP5.48
Rot. Bonds6

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

7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide (PubChem CID 122648829) has the molecular formula C30H28F3N5O3 and a molecular weight of 563.58 g/mol. Its IUPAC name is 7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide.

Molecular Properties

Compound Name7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide
PubChem CID122648829
Molecular FormulaC30H28F3N5O3
Molecular Weight563.58 g/mol
Exact Mass563.21
IUPAC Name7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide
SMILESCOc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C(=O)NC4CCNCC4)c4c3OCC4)nc12
InChIInChI=1S/C30H28F3N5O3/c1-40-25-15-18(30(31,32)33)5-6-20(25)21-4-2-3-17-16-35-29(38-26(17)21)37-24-8-7-23(22-11-14-41-27(22)24)28(39)36-19-9-12-34-13-10-19/h2-8,15-16,19,34H,9-14H2,1H3,(H,36,39)(H,35,37,38)
InChIKeyVOSGBYYRYRDCLX-UHFFFAOYSA-N
XLogP5.48
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide?
The IUPAC name of 7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide (CID 122648829) is 7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide.
What is the SMILES notation for 7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide?
The canonical SMILES for 7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide is COc1cc(C(F)(F)F)ccc1-c1cccc2cnc(Nc3ccc(C(=O)NC4CCNCC4)c4c3OCC4)nc12.
What is the InChIKey of 7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide?
The InChIKey is VOSGBYYRYRDCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O3/c1-40-25-15-18(30(31,32)33)5-6-20(25)21-4-2-3-17-16-35-29(38-26(17)21)37-24-8-7-23(22-11-14-41-27(22)24)28(39)36-19-9-12-34-13-10-19/h2-8,15-16,19,34H,9-14H2,1H3,(H,36,39)(H,35,37,38).
What are the key properties of 7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide?
7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide has a molecular weight of 563.58 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[8-[2-methoxy-4-(trifluoromethyl)phenyl]quinazolin-2-yl]amino]-N-piperidin-4-yl-2,3-dihydro-1-benzofuran-4-carboxamide is sourced from PubChem (CID 122648829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).