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

C34H33F6N5O6S — CID 11456946

IUPAC3-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-methylsulfonyl-1-[2-[[2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]urea
SMILESCOc1cc(C(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)ccc1NC(=O)N(CCNc1cc(C(F)(F)F)nc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C34H33F6N5O6S/c1-51-28-18-21(30(46)44-15-12-32(48,13-16-44)22-6-5-7-23(19-22)33(35,36)37)10-11-26(28)43-31(47)45(52(2,49)50)17-14-41-27-20-29(34(38,39)40)42-25-9-4-3-8-24(25)27/h3-11,18-20,48H,12-17H2,1-2H3,(H,41,42)(H,43,47)
InChIKeyFXBBFKIYLUNIGQ-UHFFFAOYSA-N
MW753.72 g/mol
LogP6.31
Rot. Bonds9

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

3-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-methylsulfonyl-1-[2-[[2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]urea (PubChem CID 11456946) has the molecular formula C34H33F6N5O6S and a molecular weight of 753.72 g/mol. Its IUPAC name is 3-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-methylsulfonyl-1-[2-[[2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name3-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-methylsulfonyl-1-[2-[[2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]urea
PubChem CID11456946
Molecular FormulaC34H33F6N5O6S
Molecular Weight753.72 g/mol
Exact Mass753.21
IUPAC Name3-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-methylsulfonyl-1-[2-[[2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]urea
SMILESCOc1cc(C(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)ccc1NC(=O)N(CCNc1cc(C(F)(F)F)nc2ccccc12)S(C)(=O)=O
InChIInChI=1S/C34H33F6N5O6S/c1-51-28-18-21(30(46)44-15-12-32(48,13-16-44)22-6-5-7-23(19-22)33(35,36)37)10-11-26(28)43-31(47)45(52(2,49)50)17-14-41-27-20-29(34(38,39)40)42-25-9-4-3-8-24(25)27/h3-11,18-20,48H,12-17H2,1-2H3,(H,41,42)(H,43,47)
InChIKeyFXBBFKIYLUNIGQ-UHFFFAOYSA-N
XLogP6.31
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.72
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-methylsulfonyl-1-[2-[[2-(trifluoromethyl)quinolin-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-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-methylsulfonyl-1-[2-[[2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]urea?
The IUPAC name of 3-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-methylsulfonyl-1-[2-[[2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]urea (CID 11456946) is 3-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-methylsulfonyl-1-[2-[[2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 3-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-methylsulfonyl-1-[2-[[2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]urea?
The canonical SMILES for 3-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-methylsulfonyl-1-[2-[[2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]urea is COc1cc(C(=O)N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)ccc1NC(=O)N(CCNc1cc(C(F)(F)F)nc2ccccc12)S(C)(=O)=O.
What is the InChIKey of 3-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-methylsulfonyl-1-[2-[[2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]urea?
The InChIKey is FXBBFKIYLUNIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F6N5O6S/c1-51-28-18-21(30(46)44-15-12-32(48,13-16-44)22-6-5-7-23(19-22)33(35,36)37)10-11-26(28)43-31(47)45(52(2,49)50)17-14-41-27-20-29(34(38,39)40)42-25-9-4-3-8-24(25)27/h3-11,18-20,48H,12-17H2,1-2H3,(H,41,42)(H,43,47).
What are the key properties of 3-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-methylsulfonyl-1-[2-[[2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]urea?
3-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-methylsulfonyl-1-[2-[[2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]urea has a molecular weight of 753.72 g/mol, XLogP of 6.31, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-2-methoxyphenyl]-1-methylsulfonyl-1-[2-[[2-(trifluoromethyl)quinolin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 11456946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).