(5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one

C19H23F3N2O5 — CID 67448770

IUPAC(5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one
SMILESC[C@H](C(=O)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1)[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C19H23F3N2O5/c1-12(15-17(26)29-18(2,3)28-15)16(25)24-10-8-23(9-11-24)13-4-6-14(7-5-13)27-19(20,21)22/h4-7,12,15H,8-11H2,1-3H3/t12-,15-/m0/s1
InChIKeyBLYKVZCCVLAWAO-WFASDCNBSA-N
MW416.40 g/mol
LogP2.55
Rot. Bonds4

About (5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one

(5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one (PubChem CID 67448770) has the molecular formula C19H23F3N2O5 and a molecular weight of 416.40 g/mol. Its IUPAC name is (5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one
PubChem CID67448770
Molecular FormulaC19H23F3N2O5
Molecular Weight416.40 g/mol
Exact Mass416.16
IUPAC Name(5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one
SMILESC[C@H](C(=O)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1)[C@@H]1OC(C)(C)OC1=O
InChIInChI=1S/C19H23F3N2O5/c1-12(15-17(26)29-18(2,3)28-15)16(25)24-10-8-23(9-11-24)13-4-6-14(7-5-13)27-19(20,21)22/h4-7,12,15H,8-11H2,1-3H3/t12-,15-/m0/s1
InChIKeyBLYKVZCCVLAWAO-WFASDCNBSA-N
XLogP2.55
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-[4-(trifluoromethoxy)phenyl]pentanoic acid
CID 58487973
2-cyclopropyl-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 110416964
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
3-(4-acetylphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-1-one
CID 147622228
N-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]acetamide
CID 60583825
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one
CID 75389640
4-(4-methoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 18285766
(3S,4R)-3-[(1R)-1-hydroxyethyl]-4-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]azetidin-2-one
CID 122447696
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 87029924
(5R)-5-[(2S)-1-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 67333766
3-[4-(4-tert-butylphenyl)piperazin-1-yl]-1-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]propan-1-one
CID 58576408

Frequently Asked Questions

What is the IUPAC name of (5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one?
The IUPAC name of (5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one (CID 67448770) is (5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one.
What is the SMILES notation for (5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one?
The canonical SMILES for (5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one is C[C@H](C(=O)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1)[C@@H]1OC(C)(C)OC1=O.
What is the InChIKey of (5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one?
The InChIKey is BLYKVZCCVLAWAO-WFASDCNBSA-N. The full InChI is InChI=1S/C19H23F3N2O5/c1-12(15-17(26)29-18(2,3)28-15)16(25)24-10-8-23(9-11-24)13-4-6-14(7-5-13)27-19(20,21)22/h4-7,12,15H,8-11H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of (5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one?
(5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one has a molecular weight of 416.40 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2-dimethyl-5-[(2S)-1-oxo-1-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]propan-2-yl]-1,3-dioxolan-4-one is sourced from PubChem (CID 67448770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).