1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea

C15H22F3N3O3 — CID 95612311

IUPAC1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NCCCN1C(=O)CCC1=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C15H22F3N3O3/c16-15(17,18)10-3-1-4-11(9-10)20-14(24)19-7-2-8-21-12(22)5-6-13(21)23/h10-11H,1-9H2,(H2,19,20,24)/t10-,11+/m1/s1
InChIKeyAPDKGOSOACSPFY-MNOVXSKESA-N
MW349.35 g/mol
LogP1.95
Rot. Bonds5

About 1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea

1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 95612311) has the molecular formula C15H22F3N3O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is 1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
PubChem CID95612311
Molecular FormulaC15H22F3N3O3
Molecular Weight349.35 g/mol
Exact Mass349.16
IUPAC Name1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(NCCCN1C(=O)CCC1=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C15H22F3N3O3/c16-15(17,18)10-3-1-4-11(9-10)20-14(24)19-7-2-8-21-12(22)5-6-13(21)23/h10-11H,1-9H2,(H2,19,20,24)/t10-,11+/m1/s1
InChIKeyAPDKGOSOACSPFY-MNOVXSKESA-N
XLogP1.95
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 97060028
1-benzyl-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 32534298
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 55526270
1-[(3-hydroxythiolan-3-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 111618468
1-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 55597564
1-[2-(1H-indol-3-yl)ethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 55590613
1-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 110893358
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 36965311
N-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]cyclobutanecarboxamide
CID 94606396
1-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 36974082
1-[3-methyl-2-(4-methylpiperidin-1-yl)butyl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 55744663
4-[[(1R,3R)-3-(trifluoromethyl)cyclohexyl]carbamoyl]benzoic acid
CID 124702550

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea (CID 95612311) is 1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea is O=C(NCCCN1C(=O)CCC1=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1.
What is the InChIKey of 1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is APDKGOSOACSPFY-MNOVXSKESA-N. The full InChI is InChI=1S/C15H22F3N3O3/c16-15(17,18)10-3-1-4-11(9-10)20-14(24)19-7-2-8-21-12(22)5-6-13(21)23/h10-11H,1-9H2,(H2,19,20,24)/t10-,11+/m1/s1.
What are the key properties of 1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea?
1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 349.35 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 95612311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).