1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid

C27H28F3N3O4 — CID 45488474

IUPAC1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)NC(CN1CCCC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O2.C2HF3O2/c29-25(26-21-12-9-15-23(18-21)30-22-13-5-2-6-14-22)27-24(19-28-16-7-8-17-28)20-10-3-1-4-11-20;3-2(4,5)1(6)7/h1-6,9-15,18,24H,7-8,16-17,19H2,(H2,26,27,29);(H,6,7)
InChIKeyXOIFIQCFGWPWBB-UHFFFAOYSA-N
MW515.53 g/mol
LogP6.07
Rot. Bonds7

About 1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid

1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 45488474) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is 1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid
PubChem CID45488474
Molecular FormulaC27H28F3N3O4
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC Name1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(Oc2ccccc2)c1)NC(CN1CCCC1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27N3O2.C2HF3O2/c29-25(26-21-12-9-15-23(18-21)30-22-13-5-2-6-14-22)27-24(19-28-16-7-8-17-28)20-10-3-1-4-11-20;3-2(4,5)1(6)7/h1-6,9-15,18,24H,7-8,16-17,19H2,(H2,26,27,29);(H,6,7)
InChIKeyXOIFIQCFGWPWBB-UHFFFAOYSA-N
XLogP6.07
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid (CID 45488474) is 1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(Oc2ccccc2)c1)NC(CN1CCCC1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is XOIFIQCFGWPWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2.C2HF3O2/c29-25(26-21-12-9-15-23(18-21)30-22-13-5-2-6-14-22)27-24(19-28-16-7-8-17-28)20-10-3-1-4-11-20;3-2(4,5)1(6)7/h1-6,9-15,18,24H,7-8,16-17,19H2,(H2,26,27,29);(H,6,7).
What are the key properties of 1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid?
1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 515.53 g/mol, XLogP of 6.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxyphenyl)-3-(1-phenyl-2-pyrrolidin-1-ylethyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 45488474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).