5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide

C47H48ClF3N8O2 — CID 139480085

IUPAC5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide
SMILESCCN1CCCC(NC(=O)c2cc(CCN3CCCC(NC(=O)c4ccccc4Nc4ccnc5c(Cl)cccc45)C3)ccc2Nc2ccnc3c(C(F)(F)F)cccc23)C1
InChIInChI=1S/C47H48ClF3N8O2/c1-2-58-24-7-9-31(28-58)55-46(61)36-27-30(17-18-40(36)57-41-19-22-52-43-33(41)12-5-14-37(43)47(49,50)51)21-26-59-25-8-10-32(29-59)54-45(60)35-11-3-4-16-39(35)56-42-20-23-53-44-34(42)13-6-15-38(44)48/h3-6,11-20,22-23,27,31-32H,2,7-10,21,24-26,28-29H2,1H3,(H,52,57)(H,53,56)(H,54,60)(H,55,61)
InChIKeyQRGDTRNUQZRPIS-UHFFFAOYSA-N
MW849.40 g/mol
LogP9.59
Rot. Bonds12

About 5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide

5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide (PubChem CID 139480085) has the molecular formula C47H48ClF3N8O2 and a molecular weight of 849.40 g/mol. Its IUPAC name is 5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide.

Molecular Properties

Compound Name5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide
PubChem CID139480085
Molecular FormulaC47H48ClF3N8O2
Molecular Weight849.40 g/mol
Exact Mass848.35
IUPAC Name5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide
SMILESCCN1CCCC(NC(=O)c2cc(CCN3CCCC(NC(=O)c4ccccc4Nc4ccnc5c(Cl)cccc45)C3)ccc2Nc2ccnc3c(C(F)(F)F)cccc23)C1
InChIInChI=1S/C47H48ClF3N8O2/c1-2-58-24-7-9-31(28-58)55-46(61)36-27-30(17-18-40(36)57-41-19-22-52-43-33(41)12-5-14-37(43)47(49,50)51)21-26-59-25-8-10-32(29-59)54-45(60)35-11-3-4-16-39(35)56-42-20-23-53-44-34(42)13-6-15-38(44)48/h3-6,11-20,22-23,27,31-32H,2,7-10,21,24-26,28-29H2,1H3,(H,52,57)(H,53,56)(H,54,60)(H,55,61)
InChIKeyQRGDTRNUQZRPIS-UHFFFAOYSA-N
XLogP9.59
TPSA114.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.40
LogP ≤ 59.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide?
The IUPAC name of 5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide (CID 139480085) is 5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide.
What is the SMILES notation for 5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide?
The canonical SMILES for 5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide is CCN1CCCC(NC(=O)c2cc(CCN3CCCC(NC(=O)c4ccccc4Nc4ccnc5c(Cl)cccc45)C3)ccc2Nc2ccnc3c(C(F)(F)F)cccc23)C1.
What is the InChIKey of 5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide?
The InChIKey is QRGDTRNUQZRPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48ClF3N8O2/c1-2-58-24-7-9-31(28-58)55-46(61)36-27-30(17-18-40(36)57-41-19-22-52-43-33(41)12-5-14-37(43)47(49,50)51)21-26-59-25-8-10-32(29-59)54-45(60)35-11-3-4-16-39(35)56-42-20-23-53-44-34(42)13-6-15-38(44)48/h3-6,11-20,22-23,27,31-32H,2,7-10,21,24-26,28-29H2,1H3,(H,52,57)(H,53,56)(H,54,60)(H,55,61).
What are the key properties of 5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide?
5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide has a molecular weight of 849.40 g/mol, XLogP of 9.59, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-N-(1-ethylpiperidin-3-yl)-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzamide is sourced from PubChem (CID 139480085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).