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

C16H19F3N2O2 — CID 111630159

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)13-4-1-11(2-5-13)7-8-20-15(23)21-14-6-3-12(9-14)10-22/h1-6,12,14,22H,7-10H2,(H2,20,21,23)/t12-,14+/m0/s1
InChIKeyFGPWZBRKTAVZCU-GXTWGEPZSA-N
MW328.33 g/mol
LogP2.48
Rot. Bonds5

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

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 111630159) has the molecular formula C16H19F3N2O2 and a molecular weight of 328.33 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID111630159
Molecular FormulaC16H19F3N2O2
Molecular Weight328.33 g/mol
Exact Mass328.14
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H19F3N2O2/c17-16(18,19)13-4-1-11(2-5-13)7-8-20-15(23)21-14-6-3-12(9-14)10-22/h1-6,12,14,22H,7-10H2,(H2,20,21,23)/t12-,14+/m0/s1
InChIKeyFGPWZBRKTAVZCU-GXTWGEPZSA-N
XLogP2.48
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(4-hydroxyphenyl)propyl]urea
CID 111631081
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 111637054
1-[2-(2,4-difluorophenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631011
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[2-(trifluoromethyl)phenoxy]ethyl]urea
CID 111630953
1-[2-(2-chloro-4-methoxyphenyl)ethyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 167797773
1-[(1R,6R,7R)-2-oxabicyclo[4.2.0]octan-7-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 99830802
1-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 38212879
4-(2-pyridin-4-ylethylcarbamoylamino)cyclopent-2-ene-1-carboxylic acid
CID 79216631
1-[(3-hydroxycyclohexyl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 111486817
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[(4-phenoxyphenyl)methyl]urea
CID 111630846
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 46682583
1-(1-hydroxybutan-2-yl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 110890023

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea (CID 111630159) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea is O=C(NCCc1ccc(C(F)(F)F)cc1)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-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is FGPWZBRKTAVZCU-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H19F3N2O2/c17-16(18,19)13-4-1-11(2-5-13)7-8-20-15(23)21-14-6-3-12(9-14)10-22/h1-6,12,14,22H,7-10H2,(H2,20,21,23)/t12-,14+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 328.33 g/mol, XLogP of 2.48, 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-[2-[4-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 111630159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).