5-[2-[3-[[5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid

C64H57ClF6N10O4 — CID 139480143

IUPAC5-[2-[3-[[5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cc(CCN2CCCC(NC(=O)c3cc(CCN4CCCC(NC(=O)c5ccccc5Nc5ccnc6c(Cl)cccc56)C4)ccc3Nc3ccnc4c(C(F)(F)F)cccc34)C2)ccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C64H57ClF6N10O4/c65-50-16-5-13-44-56(24-29-74-59(44)50)77-51-17-2-1-10-45(51)60(82)75-40-8-6-30-80(36-40)32-25-38-18-20-52(78-54-22-27-72-57-42(54)11-3-14-48(57)63(66,67)68)46(34-38)61(83)76-41-9-7-31-81(37-41)33-26-39-19-21-53(47(35-39)62(84)85)79-55-23-28-73-58-43(55)12-4-15-49(58)64(69,70)71/h1-5,10-24,27-29,34-35,40-41H,6-9,25-26,30-33,36-37H2,(H,72,78)(H,73,79)(H,74,77)(H,75,82)(H,76,83)(H,84,85)
InChIKeyZSSCTFUHRDWTSC-UHFFFAOYSA-N
MW1179.67 g/mol
LogP13.82
Rot. Bonds17

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

5-[2-[3-[[5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid (PubChem CID 139480143) has the molecular formula C64H57ClF6N10O4 and a molecular weight of 1179.67 g/mol. Its IUPAC name is 5-[2-[3-[[5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name5-[2-[3-[[5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
PubChem CID139480143
Molecular FormulaC64H57ClF6N10O4
Molecular Weight1179.67 g/mol
Exact Mass1178.42
IUPAC Name5-[2-[3-[[5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cc(CCN2CCCC(NC(=O)c3cc(CCN4CCCC(NC(=O)c5ccccc5Nc5ccnc6c(Cl)cccc56)C4)ccc3Nc3ccnc4c(C(F)(F)F)cccc34)C2)ccc1Nc1ccnc2c(C(F)(F)F)cccc12
InChIInChI=1S/C64H57ClF6N10O4/c65-50-16-5-13-44-56(24-29-74-59(44)50)77-51-17-2-1-10-45(51)60(82)75-40-8-6-30-80(36-40)32-25-38-18-20-52(78-54-22-27-72-57-42(54)11-3-14-48(57)63(66,67)68)46(34-38)61(83)76-41-9-7-31-81(37-41)33-26-39-19-21-53(47(35-39)62(84)85)79-55-23-28-73-58-43(55)12-4-15-49(58)64(69,70)71/h1-5,10-24,27-29,34-35,40-41H,6-9,25-26,30-33,36-37H2,(H,72,78)(H,73,79)(H,74,77)(H,75,82)(H,76,83)(H,84,85)
InChIKeyZSSCTFUHRDWTSC-UHFFFAOYSA-N
XLogP13.82
TPSA176.74 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001179.67
LogP ≤ 513.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[[5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
The IUPAC name of 5-[2-[3-[[5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid (CID 139480143) is 5-[2-[3-[[5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 5-[2-[3-[[5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
The canonical SMILES for 5-[2-[3-[[5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid is O=C(O)c1cc(CCN2CCCC(NC(=O)c3cc(CCN4CCCC(NC(=O)c5ccccc5Nc5ccnc6c(Cl)cccc56)C4)ccc3Nc3ccnc4c(C(F)(F)F)cccc34)C2)ccc1Nc1ccnc2c(C(F)(F)F)cccc12.
What is the InChIKey of 5-[2-[3-[[5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
The InChIKey is ZSSCTFUHRDWTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H57ClF6N10O4/c65-50-16-5-13-44-56(24-29-74-59(44)50)77-51-17-2-1-10-45(51)60(82)75-40-8-6-30-80(36-40)32-25-38-18-20-52(78-54-22-27-72-57-42(54)11-3-14-48(57)63(66,67)68)46(34-38)61(83)76-41-9-7-31-81(37-41)33-26-39-19-21-53(47(35-39)62(84)85)79-55-23-28-73-58-43(55)12-4-15-49(58)64(69,70)71/h1-5,10-24,27-29,34-35,40-41H,6-9,25-26,30-33,36-37H2,(H,72,78)(H,73,79)(H,74,77)(H,75,82)(H,76,83)(H,84,85).
What are the key properties of 5-[2-[3-[[5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid?
5-[2-[3-[[5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid has a molecular weight of 1179.67 g/mol, XLogP of 13.82, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[[5-[2-[3-[[2-[(8-chloroquinolin-4-yl)amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoyl]amino]piperidin-1-yl]ethyl]-2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 139480143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).