6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide

C40H47Cl2F3N4O5S — CID 126630126

IUPAC6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide
SMILESCCCOCCCNC(=O)CCCCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C40H47Cl2F3N4O5S/c1-2-23-53-24-6-20-46-37(50)7-4-3-5-25-54-38-27-36(47-33-18-21-49(22-19-33)55(51,52)40(43,44)45)34-26-30(12-17-35(34)48-38)39(28-8-13-31(41)14-9-28)29-10-15-32(42)16-11-29/h8-17,26-27,33,39H,2-7,18-25H2,1H3,(H,46,50)(H,47,48)
InChIKeyQWLRANWDAPDJFR-UHFFFAOYSA-N
MW823.81 g/mol
LogP9.32
Rot. Bonds19

About 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide

6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide (PubChem CID 126630126) has the molecular formula C40H47Cl2F3N4O5S and a molecular weight of 823.81 g/mol. Its IUPAC name is 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide.

Molecular Properties

Compound Name6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide
PubChem CID126630126
Molecular FormulaC40H47Cl2F3N4O5S
Molecular Weight823.81 g/mol
Exact Mass822.26
IUPAC Name6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide
SMILESCCCOCCCNC(=O)CCCCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1
InChIInChI=1S/C40H47Cl2F3N4O5S/c1-2-23-53-24-6-20-46-37(50)7-4-3-5-25-54-38-27-36(47-33-18-21-49(22-19-33)55(51,52)40(43,44)45)34-26-30(12-17-35(34)48-38)39(28-8-13-31(41)14-9-28)29-10-15-32(42)16-11-29/h8-17,26-27,33,39H,2-7,18-25H2,1H3,(H,46,50)(H,47,48)
InChIKeyQWLRANWDAPDJFR-UHFFFAOYSA-N
XLogP9.32
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.81
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide?
The IUPAC name of 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide (CID 126630126) is 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide.
What is the SMILES notation for 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide?
The canonical SMILES for 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide is CCCOCCCNC(=O)CCCCCOc1cc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)ccc2n1.
What is the InChIKey of 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide?
The InChIKey is QWLRANWDAPDJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47Cl2F3N4O5S/c1-2-23-53-24-6-20-46-37(50)7-4-3-5-25-54-38-27-36(47-33-18-21-49(22-19-33)55(51,52)40(43,44)45)34-26-30(12-17-35(34)48-38)39(28-8-13-31(41)14-9-28)29-10-15-32(42)16-11-29/h8-17,26-27,33,39H,2-7,18-25H2,1H3,(H,46,50)(H,47,48).
What are the key properties of 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide?
6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide has a molecular weight of 823.81 g/mol, XLogP of 9.32, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[bis(4-chlorophenyl)methyl]-4-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]amino]quinolin-2-yl]oxy-N-(3-propoxypropyl)hexanamide is sourced from PubChem (CID 126630126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).