2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide

C31H29Cl2F3N4O4S — CID 118329994

IUPAC2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C31H29Cl2F3N4O4S/c1-37-28(41)18-44-29-17-27(38-24-12-14-40(15-13-24)45(42,43)31(34,35)36)25-16-21(6-11-26(25)39-29)30(19-2-7-22(32)8-3-19)20-4-9-23(33)10-5-20/h2-11,16-17,24,30H,12-15,18H2,1H3,(H,37,41)(H,38,39)
InChIKeyOGYGVHGXLQFQDQ-UHFFFAOYSA-N
MW681.56 g/mol
LogP6.57
Rot. Bonds9

About 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide

2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide (PubChem CID 118329994) has the molecular formula C31H29Cl2F3N4O4S and a molecular weight of 681.56 g/mol. Its IUPAC name is 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide
PubChem CID118329994
Molecular FormulaC31H29Cl2F3N4O4S
Molecular Weight681.56 g/mol
Exact Mass680.12
IUPAC Name2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide
SMILESCNC(=O)COc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C31H29Cl2F3N4O4S/c1-37-28(41)18-44-29-17-27(38-24-12-14-40(15-13-24)45(42,43)31(34,35)36)25-16-21(6-11-26(25)39-29)30(19-2-7-22(32)8-3-19)20-4-9-23(33)10-5-20/h2-11,16-17,24,30H,12-15,18H2,1H3,(H,37,41)(H,38,39)
InChIKeyOGYGVHGXLQFQDQ-UHFFFAOYSA-N
XLogP6.57
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.56
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 118323981
CID 118323981
CID 118324004
CID 118324004
CID 118324131
CID 118324131
CID 118329995
CID 118329995
CID 126630141
CID 126630141
CID 126630168
CID 126630168
CID 145987549
CID 145987549
CID 118329993
CID 118329993
CID 118323970
CID 118323970
CID 118323984
CID 118323984
CID 118324002
CID 118324002
CID 118324011
CID 118324011

Frequently Asked Questions

What is the IUPAC name of 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide (CID 118329994) is 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide is CNC(=O)COc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide?
The InChIKey is OGYGVHGXLQFQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2F3N4O4S/c1-37-28(41)18-44-29-17-27(38-24-12-14-40(15-13-24)45(42,43)31(34,35)36)25-16-21(6-11-26(25)39-29)30(19-2-7-22(32)8-3-19)20-4-9-23(33)10-5-20/h2-11,16-17,24,30H,12-15,18H2,1H3,(H,37,41)(H,38,39).
What are the key properties of 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide?
2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide has a molecular weight of 681.56 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-methylacetamide is sourced from PubChem (CID 118329994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).