(2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C23H29F3N4O5 — CID 123250718

IUPAC(2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC1(C)CN(Cc2ccc(N3CCOCC3)cc2C(F)(F)F)CCN1C(=O)On1c(O)ccc1O
InChIInChI=1S/C23H29F3N4O5/c1-22(2)15-27(7-8-29(22)21(33)35-30-19(31)5-6-20(30)32)14-16-3-4-17(13-18(16)23(24,25)26)28-9-11-34-12-10-28/h3-6,13,31-32H,7-12,14-15H2,1-2H3
InChIKeyCFDWZTJMLDMSQJ-UHFFFAOYSA-N
MW498.50 g/mol
LogP2.90
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

(2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 123250718) has the molecular formula C23H29F3N4O5 and a molecular weight of 498.50 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID123250718
Molecular FormulaC23H29F3N4O5
Molecular Weight498.50 g/mol
Exact Mass498.21
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC1(C)CN(Cc2ccc(N3CCOCC3)cc2C(F)(F)F)CCN1C(=O)On1c(O)ccc1O
InChIInChI=1S/C23H29F3N4O5/c1-22(2)15-27(7-8-29(22)21(33)35-30-19(31)5-6-20(30)32)14-16-3-4-17(13-18(16)23(24,25)26)28-9-11-34-12-10-28/h3-6,13,31-32H,7-12,14-15H2,1-2H3
InChIKeyCFDWZTJMLDMSQJ-UHFFFAOYSA-N
XLogP2.90
TPSA90.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 71744391
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 71657501
(2,5-dihydroxypyrrol-1-yl) 4-[(4-morpholin-4-yl-2-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 123424906
1,1,1,3,3,3-hexafluoropropan-2-yl (2S)-2-methyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 71657077
4-[4-(2,7-diazaspiro[4.4]nonan-2-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine
CID 139417528
N',3,3-trimethyl-N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111737974
4-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]morpholine;tert-butyl 2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 159955477
N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide
CID 51118166
1-[1-[2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-3-yl]ethanone
CID 158059673
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-methoxy-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657184
(2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 123553841
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 117219397

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 123250718) is (2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC1(C)CN(Cc2ccc(N3CCOCC3)cc2C(F)(F)F)CCN1C(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is CFDWZTJMLDMSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O5/c1-22(2)15-27(7-8-29(22)21(33)35-30-19(31)5-6-20(30)32)14-16-3-4-17(13-18(16)23(24,25)26)28-9-11-34-12-10-28/h3-6,13,31-32H,7-12,14-15H2,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 498.50 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2,2-dimethyl-4-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123250718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).