methyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate

C18H20ClF3N4O5 — CID 141470354

IUPACmethyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)C2CC(c3ccc([N+](=O)[O-])c(Cl)c3)C(C(F)(F)F)N2)CC1
InChIInChI=1S/C18H20ClF3N4O5/c1-31-17(28)25-6-4-24(5-7-25)16(27)13-9-11(15(23-13)18(20,21)22)10-2-3-14(26(29)30)12(19)8-10/h2-3,8,11,13,15,23H,4-7,9H2,1H3
InChIKeyXLBZWANOTGYHGH-UHFFFAOYSA-N
MW464.83 g/mol
LogP2.54
Rot. Bonds3

About methyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate

methyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 141470354) has the molecular formula C18H20ClF3N4O5 and a molecular weight of 464.83 g/mol. Its IUPAC name is methyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
PubChem CID141470354
Molecular FormulaC18H20ClF3N4O5
Molecular Weight464.83 g/mol
Exact Mass464.11
IUPAC Namemethyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)C2CC(c3ccc([N+](=O)[O-])c(Cl)c3)C(C(F)(F)F)N2)CC1
InChIInChI=1S/C18H20ClF3N4O5/c1-31-17(28)25-6-4-24(5-7-25)16(27)13-9-11(15(23-13)18(20,21)22)10-2-3-14(26(29)30)12(19)8-10/h2-3,8,11,13,15,23H,4-7,9H2,1H3
InChIKeyXLBZWANOTGYHGH-UHFFFAOYSA-N
XLogP2.54
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.83
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(2R,5S)-3-(3-chloro-4-nitrophenyl)-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611110
[3-(3-chloro-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 159580602
methyl 4-(2-chloro-5-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 59548944
N-(3-chloro-4-nitrophenyl)-4-methoxypyrrolidine-2-carboxamide
CID 82864769
methyl 4-[5-nitro-7-(trifluoromethyl)quinolin-3-yl]piperazine-1-carboxylate
CID 52937322
methyl 3-[(3-chloro-5-nitro-2-pyridinyl)amino]azetidine-1-carboxylate
CID 133385700
methyl 4-(4-iodo-2-nitroanilino)piperidine-1-carboxylate
CID 133273494
methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 59465527
1-[4-(3-chloro-4-nitrophenyl)piperazin-1-yl]-2-fluoroethanone
CID 142724024
prop-1-en-2-yl 4-(5-cyclopropyl-2-nitroanilino)piperidine-1-carboxylate
CID 89075588
methyl 4-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidine-3-carbonyl]piperazine-1-carboxylate
CID 110208778
2-chloro-1-nitro-4-(2,2,2-trifluoroethyl)benzene
CID 151045899

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate (CID 141470354) is methyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)C2CC(c3ccc([N+](=O)[O-])c(Cl)c3)C(C(F)(F)F)N2)CC1.
What is the InChIKey of methyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is XLBZWANOTGYHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O5/c1-31-17(28)25-6-4-24(5-7-25)16(27)13-9-11(15(23-13)18(20,21)22)10-2-3-14(26(29)30)12(19)8-10/h2-3,8,11,13,15,23H,4-7,9H2,1H3.
What are the key properties of methyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate?
methyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 464.83 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(3-chloro-4-nitrophenyl)-5-(trifluoromethyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 141470354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).