6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid)

C37H45ClF9N5O7 — CID 19760354

IUPAC6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)C(=O)CCCCCN1CCC(NCc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H42ClN5O.3C2HF3O2/c1-3-37(4-2)31(38)8-6-5-7-19-36-20-16-26(17-21-36)34-23-24-9-12-27(13-10-24)35-29-15-18-33-30-22-25(32)11-14-28(29)30;3*3-2(4,5)1(6)7/h9-15,18,22,26,34H,3-8,16-17,19-21,23H2,1-2H3,(H,33,35);3*(H,6,7)
InChIKeyIZVRBBNPYHMFNL-UHFFFAOYSA-N
MW878.23 g/mol
LogP8.51
Rot. Bonds13

About 6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid)

6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 19760354) has the molecular formula C37H45ClF9N5O7 and a molecular weight of 878.23 g/mol. Its IUPAC name is 6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID19760354
Molecular FormulaC37H45ClF9N5O7
Molecular Weight878.23 g/mol
Exact Mass877.29
IUPAC Name6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)C(=O)CCCCCN1CCC(NCc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C31H42ClN5O.3C2HF3O2/c1-3-37(4-2)31(38)8-6-5-7-19-36-20-16-26(17-21-36)34-23-24-9-12-27(13-10-24)35-29-15-18-33-30-22-25(32)11-14-28(29)30;3*3-2(4,5)1(6)7/h9-15,18,22,26,34H,3-8,16-17,19-21,23H2,1-2H3,(H,33,35);3*(H,6,7)
InChIKeyIZVRBBNPYHMFNL-UHFFFAOYSA-N
XLogP8.51
TPSA172.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.23
LogP ≤ 58.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid) (CID 19760354) is 6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid) is CCN(CC)C(=O)CCCCCN1CCC(NCc2ccc(Nc3ccnc4cc(Cl)ccc34)cc2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is IZVRBBNPYHMFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42ClN5O.3C2HF3O2/c1-3-37(4-2)31(38)8-6-5-7-19-36-20-16-26(17-21-36)34-23-24-9-12-27(13-10-24)35-29-15-18-33-30-22-25(32)11-14-28(29)30;3*3-2(4,5)1(6)7/h9-15,18,22,26,34H,3-8,16-17,19-21,23H2,1-2H3,(H,33,35);3*(H,6,7).
What are the key properties of 6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid)?
6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 878.23 g/mol, XLogP of 8.51, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[(7-chloroquinolin-4-yl)amino]phenyl]methylamino]piperidin-1-yl]-N,N-diethylhexanamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 19760354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).