1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea

C13H13F3N2O2 — CID 111637010

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea
SMILESO=C(Nc1cc(F)c(F)c(F)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C13H13F3N2O2/c14-10-4-9(5-11(15)12(10)16)18-13(20)17-8-2-1-7(3-8)6-19/h1-2,4-5,7-8,19H,3,6H2,(H2,17,18,20)/t7-,8+/m0/s1
InChIKeyIBWXJVPDHKVZOX-JGVFFNPUSA-N
MW286.25 g/mol
LogP2.16
Rot. Bonds3

About 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea (PubChem CID 111637010) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea
PubChem CID111637010
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea
SMILESO=C(Nc1cc(F)c(F)c(F)c1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C13H13F3N2O2/c14-10-4-9(5-11(15)12(10)16)18-13(20)17-8-2-1-7(3-8)6-19/h1-2,4-5,7-8,19H,3,6H2,(H2,17,18,20)/t7-,8+/m0/s1
InChIKeyIBWXJVPDHKVZOX-JGVFFNPUSA-N
XLogP2.16
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea (CID 111637010) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea is O=C(Nc1cc(F)c(F)c(F)c1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea?
The InChIKey is IBWXJVPDHKVZOX-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c14-10-4-9(5-11(15)12(10)16)18-13(20)17-8-2-1-7(3-8)6-19/h1-2,4-5,7-8,19H,3,6H2,(H2,17,18,20)/t7-,8+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea has a molecular weight of 286.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(3,4,5-trifluorophenyl)urea is sourced from PubChem (CID 111637010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).