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

C27H23Cl2F3N4OS — CID 145032452

IUPAC6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one
SMILESO=c1nc(NC2CCN(SC(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1
InChIInChI=1S/C27H23Cl2F3N4OS/c28-19-6-1-16(2-7-19)24(17-3-8-20(29)9-4-17)18-5-10-23-22(15-18)25(35-26(37)34-23)33-21-11-13-36(14-12-21)38-27(30,31)32/h1-10,15,21,24H,11-14H2,(H2,33,34,35,37)
InChIKeyCBRZBOCLATWKOJ-UHFFFAOYSA-N
MW579.48 g/mol
LogP7.45
Rot. Bonds6

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

6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one (PubChem CID 145032452) has the molecular formula C27H23Cl2F3N4OS and a molecular weight of 579.48 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one
PubChem CID145032452
Molecular FormulaC27H23Cl2F3N4OS
Molecular Weight579.48 g/mol
Exact Mass578.09
IUPAC Name6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one
SMILESO=c1nc(NC2CCN(SC(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1
InChIInChI=1S/C27H23Cl2F3N4OS/c28-19-6-1-16(2-7-19)24(17-3-8-20(29)9-4-17)18-5-10-23-22(15-18)25(35-26(37)34-23)33-21-11-13-36(14-12-21)38-27(30,31)32/h1-10,15,21,24H,11-14H2,(H2,33,34,35,37)
InChIKeyCBRZBOCLATWKOJ-UHFFFAOYSA-N
XLogP7.45
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.48
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'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)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one (CID 145032452) is 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one is O=c1nc(NC2CCN(SC(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one?
The InChIKey is CBRZBOCLATWKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F3N4OS/c28-19-6-1-16(2-7-19)24(17-3-8-20(29)9-4-17)18-5-10-23-22(15-18)25(35-26(37)34-23)33-21-11-13-36(14-12-21)38-27(30,31)32/h1-10,15,21,24H,11-14H2,(H2,33,34,35,37).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one?
6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one has a molecular weight of 579.48 g/mol, XLogP of 7.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one is sourced from PubChem (CID 145032452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).