3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea

C40H40F3N5O7S — CID 11411747

IUPAC3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea
SMILESCOc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccccc23)C(=O)Nc2ccc(C(=O)N3CCC(O)(c4ccc(C(F)(F)F)cc4)CC3)cc2OC)cc1
InChIInChI=1S/C40H40F3N5O7S/c1-26-24-35(32-6-4-5-7-33(32)45-26)44-20-23-48(56(52,53)31-15-13-30(54-2)14-16-31)38(50)46-34-17-8-27(25-36(34)55-3)37(49)47-21-18-39(51,19-22-47)28-9-11-29(12-10-28)40(41,42)43/h4-17,24-25,51H,18-23H2,1-3H3,(H,44,45)(H,46,50)
InChIKeyYFSKZNUSOJVKTN-UHFFFAOYSA-N
MW791.85 g/mol
LogP7.04
Rot. Bonds11

About 3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea

3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea (PubChem CID 11411747) has the molecular formula C40H40F3N5O7S and a molecular weight of 791.85 g/mol. Its IUPAC name is 3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea.

Molecular Properties

Compound Name3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea
PubChem CID11411747
Molecular FormulaC40H40F3N5O7S
Molecular Weight791.85 g/mol
Exact Mass791.26
IUPAC Name3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea
SMILESCOc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccccc23)C(=O)Nc2ccc(C(=O)N3CCC(O)(c4ccc(C(F)(F)F)cc4)CC3)cc2OC)cc1
InChIInChI=1S/C40H40F3N5O7S/c1-26-24-35(32-6-4-5-7-33(32)45-26)44-20-23-48(56(52,53)31-15-13-30(54-2)14-16-31)38(50)46-34-17-8-27(25-36(34)55-3)37(49)47-21-18-39(51,19-22-47)28-9-11-29(12-10-28)40(41,42)43/h4-17,24-25,51H,18-23H2,1-3H3,(H,44,45)(H,46,50)
InChIKeyYFSKZNUSOJVKTN-UHFFFAOYSA-N
XLogP7.04
TPSA150.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.85
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea?
The IUPAC name of 3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea (CID 11411747) is 3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea.
What is the SMILES notation for 3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea?
The canonical SMILES for 3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea is COc1ccc(S(=O)(=O)N(CCNc2cc(C)nc3ccccc23)C(=O)Nc2ccc(C(=O)N3CCC(O)(c4ccc(C(F)(F)F)cc4)CC3)cc2OC)cc1.
What is the InChIKey of 3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea?
The InChIKey is YFSKZNUSOJVKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F3N5O7S/c1-26-24-35(32-6-4-5-7-33(32)45-26)44-20-23-48(56(52,53)31-15-13-30(54-2)14-16-31)38(50)46-34-17-8-27(25-36(34)55-3)37(49)47-21-18-39(51,19-22-47)28-9-11-29(12-10-28)40(41,42)43/h4-17,24-25,51H,18-23H2,1-3H3,(H,44,45)(H,46,50).
What are the key properties of 3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea?
3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea has a molecular weight of 791.85 g/mol, XLogP of 7.04, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-hydroxy-4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-(4-methoxyphenyl)sulfonyl-1-[2-[(2-methylquinolin-4-yl)amino]ethyl]urea is sourced from PubChem (CID 11411747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).