3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea

C27H35F3N4O — CID 162370302

IUPAC3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea
SMILESCN(C(=O)NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H35F3N4O/c1-32(25-14-18-34(20-25)24-9-7-23(8-10-24)27(28,29)30)26(35)31-15-11-21-12-16-33(17-13-21)19-22-5-3-2-4-6-22/h2-10,21,25H,11-20H2,1H3,(H,31,35)
InChIKeyPYOOLFHMEDTRGZ-UHFFFAOYSA-N
MW488.60 g/mol
LogP5.23
Rot. Bonds7

About 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea

3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea (PubChem CID 162370302) has the molecular formula C27H35F3N4O and a molecular weight of 488.60 g/mol. Its IUPAC name is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea
PubChem CID162370302
Molecular FormulaC27H35F3N4O
Molecular Weight488.60 g/mol
Exact Mass488.28
IUPAC Name3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea
SMILESCN(C(=O)NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C27H35F3N4O/c1-32(25-14-18-34(20-25)24-9-7-23(8-10-24)27(28,29)30)26(35)31-15-11-21-12-16-33(17-13-21)19-22-5-3-2-4-6-22/h2-10,21,25H,11-20H2,1H3,(H,31,35)
InChIKeyPYOOLFHMEDTRGZ-UHFFFAOYSA-N
XLogP5.23
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.60
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Flibanserin
CID 6918248
1-[1-(2-Methylpropanoyl)piperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]urea
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3-(1-Benzylpiperidin-4-yl)-1-phenylurea
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3-{2-[Ethyl(3-methylphenyl)amino]ethyl}-1-(2-fluorophenyl)urea
CID 24768228
1-(Biphenyl-4-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 46831055
1-[1-(3-Methyl-butyryl)-piperidin-4-yl]-3-(4-trifluoromethyl-phenyl)-urea
CID 24899522
1-(1-Propionylpiperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 49783427
1-(1-(3,3,3-Trifluoropropionyl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971637
1-(1-(2-Methylbutyryl)piperidin-4-yl)-3-(4-(trifluoromethyl)phenyl)urea
CID 56971639
1-[4-(Trifluoromethyl)phenyl]-3-[1-[(S)-2-methylbutyryl]-4-piperidinyl]urea
CID 71680510
US10377744, Syn34
CID 118395981
1-[3-Fluoro-4-(trifluoromethyl)phenyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]urea
CID 118409168

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea?
The IUPAC name of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea (CID 162370302) is 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea is CN(C(=O)NCCC1CCN(Cc2ccccc2)CC1)C1CCN(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea?
The InChIKey is PYOOLFHMEDTRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N4O/c1-32(25-14-18-34(20-25)24-9-7-23(8-10-24)27(28,29)30)26(35)31-15-11-21-12-16-33(17-13-21)19-22-5-3-2-4-6-22/h2-10,21,25H,11-20H2,1H3,(H,31,35).
What are the key properties of 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea?
3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea has a molecular weight of 488.60 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzylpiperidin-4-yl)ethyl]-1-methyl-1-[1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 162370302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).