[2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate

C22H30F3N3O7 — CID 151671386

IUPAC[2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)CCCNc1cc(C(F)(F)F)ccc1COC(=O)N1CCNCC1
InChIInChI=1S/C22H30F3N3O7/c1-3-32-21(31)35-15(2)34-19(29)5-4-8-27-18-13-17(22(23,24)25)7-6-16(18)14-33-20(30)28-11-9-26-10-12-28/h6-7,13,15,26-27H,3-5,8-12,14H2,1-2H3
InChIKeyQYQAKVHGVRLXCQ-UHFFFAOYSA-N
MW505.49 g/mol
LogP3.50
Rot. Bonds10

About [2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate

[2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (PubChem CID 151671386) has the molecular formula C22H30F3N3O7 and a molecular weight of 505.49 g/mol. Its IUPAC name is [2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.

Molecular Properties

Compound Name[2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
PubChem CID151671386
Molecular FormulaC22H30F3N3O7
Molecular Weight505.49 g/mol
Exact Mass505.20
IUPAC Name[2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
SMILESCCOC(=O)OC(C)OC(=O)CCCNc1cc(C(F)(F)F)ccc1COC(=O)N1CCNCC1
InChIInChI=1S/C22H30F3N3O7/c1-3-32-21(31)35-15(2)34-19(29)5-4-8-27-18-13-17(22(23,24)25)7-6-16(18)14-33-20(30)28-11-9-26-10-12-28/h6-7,13,15,26-27H,3-5,8-12,14H2,1-2H3
InChIKeyQYQAKVHGVRLXCQ-UHFFFAOYSA-N
XLogP3.50
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The IUPAC name of [2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate (CID 151671386) is [2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate.
What is the SMILES notation for [2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The canonical SMILES for [2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is CCOC(=O)OC(C)OC(=O)CCCNc1cc(C(F)(F)F)ccc1COC(=O)N1CCNCC1.
What is the InChIKey of [2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
The InChIKey is QYQAKVHGVRLXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O7/c1-3-32-21(31)35-15(2)34-19(29)5-4-8-27-18-13-17(22(23,24)25)7-6-16(18)14-33-20(30)28-11-9-26-10-12-28/h6-7,13,15,26-27H,3-5,8-12,14H2,1-2H3.
What are the key properties of [2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate?
[2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate has a molecular weight of 505.49 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate is sourced from PubChem (CID 151671386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).