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

C13H23F3N2O2 — CID 99621485

IUPAC1-[(1R)-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-GHMZBOCLSA-N
MW296.33 g/mol
LogP2.42
Rot. Bonds5

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

1-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea (PubChem CID 99621485) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
PubChem CID99621485
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name1-[(1R)-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-GHMZBOCLSA-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-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea with MolForge

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Related Compounds

1-(4,4-difluorocyclohexyl)-3-[(2S)-1-hydroxy-4-methylpentan-2-yl]urea
CID 124286887
(3S)-N-(1-cyclopentyl-2,2,2-trifluoroethyl)-3-hydroxypyrrolidine-1-carboxamide
CID 86792371
1-(1-Cyclopentyl-2,2,2-trifluoroethyl)-3-[(2S)-1-hydroxy-3-methylbutan-2-YL]urea
CID 86800127
1-[(2S)-1-hydroxybutan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 86817460
(3S)-N-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-hydroxypyrrolidine-1-carboxamide
CID 97881328
(3S)-N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-hydroxypyrrolidine-1-carboxamide
CID 97881329
1-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 99620722
1-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 99620723
N-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-4-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide
CID 99620919
N-[(1S)-1-cyclopentyl-2,2,2-trifluoroethyl]-4-[(1R)-1-hydroxyethyl]piperidine-1-carboxamide
CID 99620922
N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-4-[(1S)-1-hydroxyethyl]piperidine-1-carboxamide
CID 99620923
N-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-4-[(1R)-1-hydroxyethyl]piperidine-1-carboxamide
CID 99620924

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The IUPAC name of 1-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea (CID 99621485) is 1-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-[(1R)-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-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
The InChIKey is DADRWFRDXCQJKK-GHMZBOCLSA-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-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea?
1-[(1R)-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-[(1R)-1-cyclopentyl-2,2,2-trifluoroethyl]-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea is sourced from PubChem (CID 99621485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).