6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one

C27H23Cl2F3N4O4S — CID 118916099

IUPAC6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one
SMILESO=c1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(O)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1
InChIInChI=1S/C27H23Cl2F3N4O4S/c28-19-6-1-16(2-7-19)26(38,17-3-8-20(29)9-4-17)18-5-10-23-22(15-18)24(35-25(37)34-23)33-21-11-13-36(14-12-21)41(39,40)27(30,31)32/h1-10,15,21,38H,11-14H2,(H2,33,34,35,37)
InChIKeyFWGWBUQAADNWJZ-UHFFFAOYSA-N
MW627.47 g/mol
LogP5.24
Rot. Bonds6

About 6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one

6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one (PubChem CID 118916099) has the molecular formula C27H23Cl2F3N4O4S and a molecular weight of 627.47 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one
PubChem CID118916099
Molecular FormulaC27H23Cl2F3N4O4S
Molecular Weight627.47 g/mol
Exact Mass626.08
IUPAC Name6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one
SMILESO=c1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(O)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1
InChIInChI=1S/C27H23Cl2F3N4O4S/c28-19-6-1-16(2-7-19)26(38,17-3-8-20(29)9-4-17)18-5-10-23-22(15-18)24(35-25(37)34-23)33-21-11-13-36(14-12-21)41(39,40)27(30,31)32/h1-10,15,21,38H,11-14H2,(H2,33,34,35,37)
InChIKeyFWGWBUQAADNWJZ-UHFFFAOYSA-N
XLogP5.24
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.47
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one?
The IUPAC name of 6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one (CID 118916099) is 6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one.
What is the SMILES notation for 6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one?
The canonical SMILES for 6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one is O=c1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(O)(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1.
What is the InChIKey of 6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one?
The InChIKey is FWGWBUQAADNWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F3N4O4S/c28-19-6-1-16(2-7-19)26(38,17-3-8-20(29)9-4-17)18-5-10-23-22(15-18)24(35-25(37)34-23)33-21-11-13-36(14-12-21)41(39,40)27(30,31)32/h1-10,15,21,38H,11-14H2,(H2,33,34,35,37).
What are the key properties of 6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one?
6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one has a molecular weight of 627.47 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one is sourced from PubChem (CID 118916099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).