1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea

C25H24F3N3O2 — CID 2814768

IUPAC1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C25H24F3N3O2/c26-25(27,28)19-8-13-23(31-14-4-5-15-31)22(16-19)30-24(32)29-20-9-11-21(12-10-20)33-17-18-6-2-1-3-7-18/h1-3,6-13,16H,4-5,14-15,17H2,(H2,29,30,32)
InChIKeyWDWNRLFTJUJGAD-UHFFFAOYSA-N
MW455.48 g/mol
LogP6.53
Rot. Bonds6

About 1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea

1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 2814768) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID2814768
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cc(C(F)(F)F)ccc1N1CCCC1
InChIInChI=1S/C25H24F3N3O2/c26-25(27,28)19-8-13-23(31-14-4-5-15-31)22(16-19)30-24(32)29-20-9-11-21(12-10-20)33-17-18-6-2-1-3-7-18/h1-3,6-13,16H,4-5,14-15,17H2,(H2,29,30,32)
InChIKeyWDWNRLFTJUJGAD-UHFFFAOYSA-N
XLogP6.53
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (CID 2814768) is 1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1cc(C(F)(F)F)ccc1N1CCCC1.
What is the InChIKey of 1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is WDWNRLFTJUJGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c26-25(27,28)19-8-13-23(31-14-4-5-15-31)22(16-19)30-24(32)29-20-9-11-21(12-10-20)33-17-18-6-2-1-3-7-18/h1-3,6-13,16H,4-5,14-15,17H2,(H2,29,30,32).
What are the key properties of 1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 455.48 g/mol, XLogP of 6.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylmethoxyphenyl)-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2814768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).