(2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol

C21H30F3N3O2 — CID 125416970

IUPAC(2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol
SMILESO[C@@H]1[C@@H](NC2CCCC2)CO[C@H]1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H30F3N3O2/c22-21(23,24)15-4-3-7-17(12-15)27-10-8-26(9-11-27)13-19-20(28)18(14-29-19)25-16-5-1-2-6-16/h3-4,7,12,16,18-20,25,28H,1-2,5-6,8-11,13-14H2/t18-,19-,20+/m0/s1
InChIKeyJKMKZUUKHYLMRO-SLFFLAALSA-N
MW413.48 g/mol
LogP2.49
Rot. Bonds5

About (2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol

(2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol (PubChem CID 125416970) has the molecular formula C21H30F3N3O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is (2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol
PubChem CID125416970
Molecular FormulaC21H30F3N3O2
Molecular Weight413.48 g/mol
Exact Mass413.23
IUPAC Name(2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol
SMILESO[C@@H]1[C@@H](NC2CCCC2)CO[C@H]1CN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H30F3N3O2/c22-21(23,24)15-4-3-7-17(12-15)27-10-8-26(9-11-27)13-19-20(28)18(14-29-19)25-16-5-1-2-6-16/h3-4,7,12,16,18-20,25,28H,1-2,5-6,8-11,13-14H2/t18-,19-,20+/m0/s1
InChIKeyJKMKZUUKHYLMRO-SLFFLAALSA-N
XLogP2.49
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol 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

4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol
CID 162805357
N-[(3S,4R,5S)-4-hydroxy-5-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-yl]cyclopropanecarboxamide
CID 125417669
N-cyclopentyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 6466202
1-(cyclopropylmethyl)-4-[3-(trifluoromethyl)phenyl]piperazine;2,3-dihydroxybutanedioic acid
CID 13035993
N-cyclohexyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1429129
(2S)-1-cyclopentyloxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 42588080
N-(2-methylcyclohexyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 46535941
(2S,3S,4R,5S)-2-(hydroxymethyl)-5-[[(1-methylpiperidin-4-yl)amino]methyl]-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-3-ol
CID 162796907
[(2R)-oxolan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1222722
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
1-[3-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 18761081
1-(2-bromoethyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 61287958

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol?
The IUPAC name of (2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol (CID 125416970) is (2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol.
What is the SMILES notation for (2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol?
The canonical SMILES for (2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol is O[C@@H]1[C@@H](NC2CCCC2)CO[C@H]1CN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol?
The InChIKey is JKMKZUUKHYLMRO-SLFFLAALSA-N. The full InChI is InChI=1S/C21H30F3N3O2/c22-21(23,24)15-4-3-7-17(12-15)27-10-8-26(9-11-27)13-19-20(28)18(14-29-19)25-16-5-1-2-6-16/h3-4,7,12,16,18-20,25,28H,1-2,5-6,8-11,13-14H2/t18-,19-,20+/m0/s1.
What are the key properties of (2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol?
(2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol has a molecular weight of 413.48 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-4-(cyclopentylamino)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]oxolan-3-ol is sourced from PubChem (CID 125416970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).