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

C22H25F3N4O5 — CID 123446772

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(On1c(O)ccc1O)N1CCN(Cc2cc(C(F)(F)F)ccc2C(=O)N2CCCC2)CC1
InChIInChI=1S/C22H25F3N4O5/c23-22(24,25)16-3-4-17(20(32)27-7-1-2-8-27)15(13-16)14-26-9-11-28(12-10-26)21(33)34-29-18(30)5-6-19(29)31/h3-6,13,30-31H,1-2,7-12,14H2
InChIKeyNVXAWFQSHGWSSQ-UHFFFAOYSA-N
MW482.46 g/mol
LogP2.52
Rot. Bonds4

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

(2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 123446772) has the molecular formula C22H25F3N4O5 and a molecular weight of 482.46 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID123446772
Molecular FormulaC22H25F3N4O5
Molecular Weight482.46 g/mol
Exact Mass482.18
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESO=C(On1c(O)ccc1O)N1CCN(Cc2cc(C(F)(F)F)ccc2C(=O)N2CCCC2)CC1
InChIInChI=1S/C22H25F3N4O5/c23-22(24,25)16-3-4-17(20(32)27-7-1-2-8-27)15(13-16)14-26-9-11-28(12-10-26)21(33)34-29-18(30)5-6-19(29)31/h3-6,13,30-31H,1-2,7-12,14H2
InChIKeyNVXAWFQSHGWSSQ-UHFFFAOYSA-N
XLogP2.52
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 4-[(4-bromo-2-piperidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 123192737
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
[2-(piperidin-1-ylmethyl)-4-(trifluoromethyl)phenyl]boronic acid
CID 58734126
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;hydrochloride
CID 134522559
(2,5-dihydroxypyrrol-1-yl) 4-(2-piperidin-1-ylacetyl)piperazine-1-carboxylate
CID 123159924
(2,5-dihydroxypyrrol-1-yl) 4-[[4-(2,6-dimethyl-4-pyridinyl)-2-fluorophenyl]methyl]piperazine-1-carboxylate
CID 123630893
[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 17463626
(2,5-dihydroxypyrrol-1-yl) 4-[[2-methyl-4-(3-methyl-4-pyridinyl)phenyl]methyl]piperazine-1-carboxylate
CID 123766258
(E)-4-oxo-4-[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]oxybut-2-enoic acid
CID 174235216
tert-butyl 4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate;1-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 158931269
(2,5-dihydroxypyrrol-1-yl) 4-[(5-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 123553841

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 123446772) is (2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is O=C(On1c(O)ccc1O)N1CCN(Cc2cc(C(F)(F)F)ccc2C(=O)N2CCCC2)CC1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is NVXAWFQSHGWSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O5/c23-22(24,25)16-3-4-17(20(32)27-7-1-2-8-27)15(13-16)14-26-9-11-28(12-10-26)21(33)34-29-18(30)5-6-19(29)31/h3-6,13,30-31H,1-2,7-12,14H2.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
(2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 482.46 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 123446772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).