1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea

C17H21F3N2O2 — CID 110019212

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
SMILESCC(Cc1ccccc1C(F)(F)F)NC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C17H21F3N2O2/c1-11(8-13-4-2-3-5-15(13)17(18,19)20)21-16(24)22-14-7-6-12(9-14)10-23/h2-7,11-12,14,23H,8-10H2,1H3,(H2,21,22,24)/t11?,12-,14+/m0/s1
InChIKeyQSXNPYVWKWUHCW-VBVNFKHJSA-N
MW342.36 g/mol
LogP2.87
Rot. Bonds5

About 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea (PubChem CID 110019212) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
PubChem CID110019212
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
SMILESCC(Cc1ccccc1C(F)(F)F)NC(=O)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C17H21F3N2O2/c1-11(8-13-4-2-3-5-15(13)17(18,19)20)21-16(24)22-14-7-6-12(9-14)10-23/h2-7,11-12,14,23H,8-10H2,1H3,(H2,21,22,24)/t11?,12-,14+/m0/s1
InChIKeyQSXNPYVWKWUHCW-VBVNFKHJSA-N
XLogP2.87
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea (CID 110019212) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea is CC(Cc1ccccc1C(F)(F)F)NC(=O)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-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea?
The InChIKey is QSXNPYVWKWUHCW-VBVNFKHJSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-11(8-13-4-2-3-5-15(13)17(18,19)20)21-16(24)22-14-7-6-12(9-14)10-23/h2-7,11-12,14,23H,8-10H2,1H3,(H2,21,22,24)/t11?,12-,14+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea has a molecular weight of 342.36 g/mol, XLogP of 2.87, 5 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-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea is sourced from PubChem (CID 110019212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).