6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine

C33H34Cl2F3N3O4S — CID 118324057

IUPAC6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
SMILESCOCCCc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)cc(OC)nc12
InChIInChI=1S/C33H34Cl2F3N3O4S/c1-44-17-3-4-23-18-24(31(21-5-9-25(34)10-6-21)22-7-11-26(35)12-8-22)19-28-29(20-30(45-2)40-32(23)28)39-27-13-15-41(16-14-27)46(42,43)33(36,37)38/h5-12,18-20,27,31H,3-4,13-17H2,1-2H3,(H,39,40)
InChIKeySEBWLCYJGKCBRN-UHFFFAOYSA-N
MW696.62 g/mol
LogP8.04
Rot. Bonds11

About 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine

6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (PubChem CID 118324057) has the molecular formula C33H34Cl2F3N3O4S and a molecular weight of 696.62 g/mol. Its IUPAC name is 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.

Molecular Properties

Compound Name6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
PubChem CID118324057
Molecular FormulaC33H34Cl2F3N3O4S
Molecular Weight696.62 g/mol
Exact Mass695.16
IUPAC Name6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine
SMILESCOCCCc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)cc(OC)nc12
InChIInChI=1S/C33H34Cl2F3N3O4S/c1-44-17-3-4-23-18-24(31(21-5-9-25(34)10-6-21)22-7-11-26(35)12-8-22)19-28-29(20-30(45-2)40-32(23)28)39-27-13-15-41(16-14-27)46(42,43)33(36,37)38/h5-12,18-20,27,31H,3-4,13-17H2,1-2H3,(H,39,40)
InChIKeySEBWLCYJGKCBRN-UHFFFAOYSA-N
XLogP8.04
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.62
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The IUPAC name of 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine (CID 118324057) is 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine.
What is the SMILES notation for 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The canonical SMILES for 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is COCCCc1cc(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc2c(NC3CCN(S(=O)(=O)C(F)(F)F)CC3)cc(OC)nc12.
What is the InChIKey of 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
The InChIKey is SEBWLCYJGKCBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2F3N3O4S/c1-44-17-3-4-23-18-24(31(21-5-9-25(34)10-6-21)22-7-11-26(35)12-8-22)19-28-29(20-30(45-2)40-32(23)28)39-27-13-15-41(16-14-27)46(42,43)33(36,37)38/h5-12,18-20,27,31H,3-4,13-17H2,1-2H3,(H,39,40).
What are the key properties of 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine?
6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine has a molecular weight of 696.62 g/mol, XLogP of 8.04, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-chlorophenyl)methyl]-2-methoxy-8-(3-methoxypropyl)-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]quinolin-4-amine is sourced from PubChem (CID 118324057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).