3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide

C35H38F3IN6O5S — CID 71098968

IUPAC3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide
SMILESCOc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1NC(=O)CCN(CCNc1cc(C)nc2ccc(I)cc12)S(C)(=O)=O
InChIInChI=1S/C35H38F3IN6O5S/c1-23-19-31(28-22-26(39)8-10-29(28)41-23)40-12-14-45(51(3,48)49)13-11-33(46)42-30-9-7-24(20-32(30)50-2)34(47)44-17-15-43(16-18-44)27-6-4-5-25(21-27)35(36,37)38/h4-10,19-22H,11-18H2,1-3H3,(H,40,41)(H,42,46)
InChIKeyNTLPYOWBUCPFGM-UHFFFAOYSA-N
MW838.69 g/mol
LogP5.84
Rot. Bonds12

About 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide

3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide (PubChem CID 71098968) has the molecular formula C35H38F3IN6O5S and a molecular weight of 838.69 g/mol. Its IUPAC name is 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide.

Molecular Properties

Compound Name3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide
PubChem CID71098968
Molecular FormulaC35H38F3IN6O5S
Molecular Weight838.69 g/mol
Exact Mass838.16
IUPAC Name3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide
SMILESCOc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1NC(=O)CCN(CCNc1cc(C)nc2ccc(I)cc12)S(C)(=O)=O
InChIInChI=1S/C35H38F3IN6O5S/c1-23-19-31(28-22-26(39)8-10-29(28)41-23)40-12-14-45(51(3,48)49)13-11-33(46)42-30-9-7-24(20-32(30)50-2)34(47)44-17-15-43(16-18-44)27-6-4-5-25(21-27)35(36,37)38/h4-10,19-22H,11-18H2,1-3H3,(H,40,41)(H,42,46)
InChIKeyNTLPYOWBUCPFGM-UHFFFAOYSA-N
XLogP5.84
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.69
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide?
The IUPAC name of 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide (CID 71098968) is 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide.
What is the SMILES notation for 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide?
The canonical SMILES for 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide is COc1cc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)ccc1NC(=O)CCN(CCNc1cc(C)nc2ccc(I)cc12)S(C)(=O)=O.
What is the InChIKey of 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide?
The InChIKey is NTLPYOWBUCPFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F3IN6O5S/c1-23-19-31(28-22-26(39)8-10-29(28)41-23)40-12-14-45(51(3,48)49)13-11-33(46)42-30-9-7-24(20-32(30)50-2)34(47)44-17-15-43(16-18-44)27-6-4-5-25(21-27)35(36,37)38/h4-10,19-22H,11-18H2,1-3H3,(H,40,41)(H,42,46).
What are the key properties of 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide?
3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide has a molecular weight of 838.69 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-iodo-2-methylquinolin-4-yl)amino]ethyl-methylsulfonylamino]-N-[2-methoxy-4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]phenyl]propanamide is sourced from PubChem (CID 71098968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).