[4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

C17H21F3N2O3 — CID 97038831

IUPAC[4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCN(C[C@H](O)C2CC2)CC1
InChIInChI=1S/C17H21F3N2O3/c18-17(19,20)25-14-5-3-13(4-6-14)16(24)22-9-7-21(8-10-22)11-15(23)12-1-2-12/h3-6,12,15,23H,1-2,7-11H2/t15-/m0/s1
InChIKeyZUPDQCAMBUQKIY-HNNXBMFYSA-N
MW358.36 g/mol
LogP2.11
Rot. Bonds5

About [4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone

[4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (PubChem CID 97038831) has the molecular formula C17H21F3N2O3 and a molecular weight of 358.36 g/mol. Its IUPAC name is [4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
PubChem CID97038831
Molecular FormulaC17H21F3N2O3
Molecular Weight358.36 g/mol
Exact Mass358.15
IUPAC Name[4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)(F)F)cc1)N1CCN(C[C@H](O)C2CC2)CC1
InChIInChI=1S/C17H21F3N2O3/c18-17(19,20)25-14-5-3-13(4-6-14)16(24)22-9-7-21(8-10-22)11-15(23)12-1-2-12/h3-6,12,15,23H,1-2,7-11H2/t15-/m0/s1
InChIKeyZUPDQCAMBUQKIY-HNNXBMFYSA-N
XLogP2.11
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 71783092
[4-(2-hydroxy-2-thiophen-2-ylethyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 90603468
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 119545556
N-butan-2-yl-2-[4-[4-(trifluoromethoxy)benzoyl]piperazin-1-yl]acetamide
CID 134043731
[4-(2-cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 71783046
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 106671585
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 90590063
[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 124592579
2-[4-(4-methylbenzoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9020888
[4-(3-fluorobenzoyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 32522141
(4-hydroxy-4-methylpiperidin-1-yl)-[4-(trifluoromethoxy)phenyl]methanone
CID 80701731
(5-chlorothiophen-2-yl)-[4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]methanone
CID 97038821

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone (CID 97038831) is [4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)(F)F)cc1)N1CCN(C[C@H](O)C2CC2)CC1.
What is the InChIKey of [4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
The InChIKey is ZUPDQCAMBUQKIY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21F3N2O3/c18-17(19,20)25-14-5-3-13(4-6-14)16(24)22-9-7-21(8-10-22)11-15(23)12-1-2-12/h3-6,12,15,23H,1-2,7-11H2/t15-/m0/s1.
What are the key properties of [4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone?
[4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone has a molecular weight of 358.36 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-2-cyclopropyl-2-hydroxyethyl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 97038831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).