1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea

C26H24F7N3O2 — CID 123696401

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)C1CN(C2=CC(=O)CC2)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H24F7N3O2/c1-34(20-10-16(25(28,29)30)9-17(11-20)26(31,32)33)24(38)35(2)23-14-36(19-7-8-21(37)12-19)13-22(23)15-3-5-18(27)6-4-15/h3-6,9-12,22-23H,7-8,13-14H2,1-2H3
InChIKeyVIFNPZUSGJCGCN-UHFFFAOYSA-N
MW543.48 g/mol
LogP6.07
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea (PubChem CID 123696401) has the molecular formula C26H24F7N3O2 and a molecular weight of 543.48 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea
PubChem CID123696401
Molecular FormulaC26H24F7N3O2
Molecular Weight543.48 g/mol
Exact Mass543.18
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)C1CN(C2=CC(=O)CC2)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H24F7N3O2/c1-34(20-10-16(25(28,29)30)9-17(11-20)26(31,32)33)24(38)35(2)23-14-36(19-7-8-21(37)12-19)13-22(23)15-3-5-18(27)6-4-15/h3-6,9-12,22-23H,7-8,13-14H2,1-2H3
InChIKeyVIFNPZUSGJCGCN-UHFFFAOYSA-N
XLogP6.07
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea (CID 123696401) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea is CN(C(=O)N(C)C1CN(C2=CC(=O)CC2)CC1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea?
The InChIKey is VIFNPZUSGJCGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F7N3O2/c1-34(20-10-16(25(28,29)30)9-17(11-20)26(31,32)33)24(38)35(2)23-14-36(19-7-8-21(37)12-19)13-22(23)15-3-5-18(27)6-4-15/h3-6,9-12,22-23H,7-8,13-14H2,1-2H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea has a molecular weight of 543.48 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[4-(4-fluorophenyl)-1-(3-oxocyclopenten-1-yl)pyrrolidin-3-yl]-1,3-dimethylurea is sourced from PubChem (CID 123696401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).