1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea

C13H23F3N2O2 — CID 99621484

IUPAC1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](CO)NC(=O)N[C@@H](C1CCCC1)C(F)(F)F
InChIInChI=1S/C13H23F3N2O2/c1-8(2)10(7-19)17-12(20)18-11(13(14,15)16)9-5-3-4-6-9/h8-11,19H,3-7H2,1-2H3,(H2,17,18,20)/t10-,11+/m1/s1
InChIKeyDADRWFRDXCQJKK-MNOVXSKESA-N
MW296.33 g/mol
LogP2.42
Rot. Bonds5

About 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea

1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea (PubChem CID 99621484) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
PubChem CID99621484
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
SMILESCC(C)[C@@H](CO)NC(=O)N[C@@H](C1CCCC1)C(F)(F)F
InChIInChI=1S/C13H23F3N2O2/c1-8(2)10(7-19)17-12(20)18-11(13(14,15)16)9-5-3-4-6-9/h8-11,19H,3-7H2,1-2H3,(H2,17,18,20)/t10-,11+/m1/s1
InChIKeyDADRWFRDXCQJKK-MNOVXSKESA-N
XLogP2.42
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea with MolForge

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Related Compounds

1-cyclohexyl-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 79255042
1-cyclopropyl-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 79256331
N-(1-hydroxy-3-methylbutan-2-yl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 104622437
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 103891082
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]cyclopentanecarboxamide
CID 79247248
N-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-4-[(1R)-1-hydroxyethyl]piperidine-1-carboxamide
CID 99620922
4-[(1-cyclopentyl-2,2,2-trifluoroethyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 122089818
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]oxane-2-carboxamide
CID 79253075
(2S)-N-(1-hydroxy-3-methylbutan-2-yl)oxolane-2-carboxamide
CID 104856123
2-cyclobutyl-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 103164734
(1-cyclopropyl-2,2,2-trifluoroethyl)urea
CID 130718454
(2R)-2-cyclohexylpropan-1-ol
CID 10176192

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The IUPAC name of 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea (CID 99621484) is 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea is CC(C)[C@@H](CO)NC(=O)N[C@@H](C1CCCC1)C(F)(F)F.
What is the InChIKey of 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The InChIKey is DADRWFRDXCQJKK-MNOVXSKESA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-8(2)10(7-19)17-12(20)18-11(13(14,15)16)9-5-3-4-6-9/h8-11,19H,3-7H2,1-2H3,(H2,17,18,20)/t10-,11+/m1/s1.
What are the key properties of 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea has a molecular weight of 296.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea is sourced from PubChem (CID 99621484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).