3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide

C42H43ClF3N5O7S — CID 59717943

IUPAC3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(C(=O)N3CCC(O)(c4ccc(C(F)(F)F)cc4)CC3)cc2OC)cc1
InChIInChI=1S/C42H43ClF3N5O7S/c1-27-24-37(34-26-31(43)9-15-35(34)48-27)47-19-23-51(59(55,56)33-12-10-32(57-2)11-13-33)20-16-39(52)49-36-14-4-28(25-38(36)58-3)40(53)50-21-17-41(54,18-22-50)29-5-7-30(8-6-29)42(44,45)46/h4-15,24-26,54H,16-23H2,1-3H3,(H,47,48)(H,49,52)
InChIKeyADOAWIJCGJCTGH-UHFFFAOYSA-N
MW854.35 g/mol
LogP7.49
Rot. Bonds14

About 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide

3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide (PubChem CID 59717943) has the molecular formula C42H43ClF3N5O7S and a molecular weight of 854.35 g/mol. Its IUPAC name is 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide.

Molecular Properties

Compound Name3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide
PubChem CID59717943
Molecular FormulaC42H43ClF3N5O7S
Molecular Weight854.35 g/mol
Exact Mass853.25
IUPAC Name3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide
SMILESCOc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(C(=O)N3CCC(O)(c4ccc(C(F)(F)F)cc4)CC3)cc2OC)cc1
InChIInChI=1S/C42H43ClF3N5O7S/c1-27-24-37(34-26-31(43)9-15-35(34)48-27)47-19-23-51(59(55,56)33-12-10-32(57-2)11-13-33)20-16-39(52)49-36-14-4-28(25-38(36)58-3)40(53)50-21-17-41(54,18-22-50)29-5-7-30(8-6-29)42(44,45)46/h4-15,24-26,54H,16-23H2,1-3H3,(H,47,48)(H,49,52)
InChIKeyADOAWIJCGJCTGH-UHFFFAOYSA-N
XLogP7.49
TPSA150.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.35
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide?
The IUPAC name of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide (CID 59717943) is 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide.
What is the SMILES notation for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide?
The canonical SMILES for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide is COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccc(Cl)cc23)CCC(=O)Nc2ccc(C(=O)N3CCC(O)(c4ccc(C(F)(F)F)cc4)CC3)cc2OC)cc1.
What is the InChIKey of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide?
The InChIKey is ADOAWIJCGJCTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43ClF3N5O7S/c1-27-24-37(34-26-31(43)9-15-35(34)48-27)47-19-23-51(59(55,56)33-12-10-32(57-2)11-13-33)20-16-39(52)49-36-14-4-28(25-38(36)58-3)40(53)50-21-17-41(54,18-22-50)29-5-7-30(8-6-29)42(44,45)46/h4-15,24-26,54H,16-23H2,1-3H3,(H,47,48)(H,49,52).
What are the key properties of 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide?
3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide has a molecular weight of 854.35 g/mol, XLogP of 7.49, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-chloro-2-methylquinolin-4-yl)amino]ethyl-(4-methoxyphenyl)sulfonylamino]-N-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]propanamide is sourced from PubChem (CID 59717943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).