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

C27H23Cl2F3N4O3S — CID 118916148

IUPAC6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one
SMILESO=c1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1
InChIInChI=1S/C27H23Cl2F3N4O3S/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)40(38,39)27(30,31)32/h1-10,15,21,24H,11-14H2,(H2,33,34,35,37)
InChIKeyNMZYVKTYTOVGHO-UHFFFAOYSA-N
MW611.47 g/mol
LogP6.14
Rot. Bonds6

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

6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one (PubChem CID 118916148) has the molecular formula C27H23Cl2F3N4O3S and a molecular weight of 611.47 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one
PubChem CID118916148
Molecular FormulaC27H23Cl2F3N4O3S
Molecular Weight611.47 g/mol
Exact Mass610.08
IUPAC Name6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one
SMILESO=c1nc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1
InChIInChI=1S/C27H23Cl2F3N4O3S/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)40(38,39)27(30,31)32/h1-10,15,21,24H,11-14H2,(H2,33,34,35,37)
InChIKeyNMZYVKTYTOVGHO-UHFFFAOYSA-N
XLogP6.14
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.47
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(bis(4-chlorophenyl)methyl)-4-((1-((trifluoromethyl)sulfonyl)piperidin-4-yl)amino)quinolin-2(1H)-one
CID 91844670
6-[bis(4-chlorophenyl)-hydroxymethyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one
CID 118916099
6-[bis(4-chlorophenyl)methyl]-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-4H-quinazoline-2,4-diamine
CID 118916175
6-[Bis(4-chlorophenyl)methyl]-1-methyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-2,4-dihydroquinazoline-2,4-diamine
CID 118916232
N-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-1,1,1-trifluoro-N-piperidin-4-ylmethanesulfonamide
CID 126622778
6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfanyl)piperidin-4-yl]amino]-1H-quinazolin-2-one
CID 145032452
2-[4-[Bis(4-chlorophenyl)methyl]-2-[4-(trifluoromethylsulfinyl)piperazine-1-carboximidoyl]anilino]ethanol
CID 145265372
N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide
CID 146331809
6-[bis(4-chlorophenyl)methyl]-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,4-dihydroquinolin-4-amine
CID 173673108

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one (CID 118916148) is 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-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(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2[nH]1.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one?
The InChIKey is NMZYVKTYTOVGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Cl2F3N4O3S/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)40(38,39)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-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one?
6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one has a molecular weight of 611.47 g/mol, XLogP of 6.14, 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-(trifluoromethylsulfonyl)piperidin-4-yl]amino]-1H-quinazolin-2-one is sourced from PubChem (CID 118916148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).