1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

C20H25ClF3N3O4S — CID 118554833

IUPAC1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)c1O
InChIInChI=1S/C20H25ClF3N3O4S/c1-12-3-2-4-15(12)25-19(29)26-16-6-5-14(21)18(17(16)28)32(30,31)13-7-9-27(10-8-13)11-20(22,23)24/h3,5-6,13,15,28H,2,4,7-11H2,1H3,(H2,25,26,29)/t15-/m1/s1
InChIKeyADTYLCJZZQKXHZ-OAHLLOKOSA-N
MW495.95 g/mol
LogP4.08
Rot. Bonds5

About 1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea

1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (PubChem CID 118554833) has the molecular formula C20H25ClF3N3O4S and a molecular weight of 495.95 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
PubChem CID118554833
Molecular FormulaC20H25ClF3N3O4S
Molecular Weight495.95 g/mol
Exact Mass495.12
IUPAC Name1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
SMILESCC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)c1O
InChIInChI=1S/C20H25ClF3N3O4S/c1-12-3-2-4-15(12)25-19(29)26-16-6-5-14(21)18(17(16)28)32(30,31)13-7-9-27(10-8-13)11-20(22,23)24/h3,5-6,13,15,28H,2,4,7-11H2,1H3,(H2,25,26,29)/t15-/m1/s1
InChIKeyADTYLCJZZQKXHZ-OAHLLOKOSA-N
XLogP4.08
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.95
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]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-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea (CID 118554833) is 1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is CC1=CCC[C@H]1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCN(CC(F)(F)F)CC2)c1O.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
The InChIKey is ADTYLCJZZQKXHZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25ClF3N3O4S/c1-12-3-2-4-15(12)25-19(29)26-16-6-5-14(21)18(17(16)28)32(30,31)13-7-9-27(10-8-13)11-20(22,23)24/h3,5-6,13,15,28H,2,4,7-11H2,1H3,(H2,25,26,29)/t15-/m1/s1.
What are the key properties of 1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea?
1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea has a molecular weight of 495.95 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-hydroxy-3-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]sulfonylphenyl]-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea is sourced from PubChem (CID 118554833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).