4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C23H31F3N3O7- — CID 154023548

IUPAC4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)OC(C)OC(=O)CCCNc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)[O-])CC1
InChIInChI=1S/C23H32F3N3O7/c1-15(2)34-22(33)36-16(3)35-20(30)5-4-8-27-19-13-18(23(24,25)26)7-6-17(19)14-28-9-11-29(12-10-28)21(31)32/h6-7,13,15-16,27H,4-5,8-12,14H2,1-3H3,(H,31,32)/p-1
InChIKeyYECCUHVQMZMLNP-UHFFFAOYSA-M
MW518.51 g/mol
LogP2.81
Rot. Bonds10

About 4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 154023548) has the molecular formula C23H31F3N3O7- and a molecular weight of 518.51 g/mol. Its IUPAC name is 4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID154023548
Molecular FormulaC23H31F3N3O7-
Molecular Weight518.51 g/mol
Exact Mass518.21
IUPAC Name4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)OC(=O)OC(C)OC(=O)CCCNc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)[O-])CC1
InChIInChI=1S/C23H32F3N3O7/c1-15(2)34-22(33)36-16(3)35-20(30)5-4-8-27-19-13-18(23(24,25)26)7-6-17(19)14-28-9-11-29(12-10-28)21(31)32/h6-7,13,15-16,27H,4-5,8-12,14H2,1-3H3,(H,31,32)/p-1
InChIKeyYECCUHVQMZMLNP-UHFFFAOYSA-M
XLogP2.81
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 154023539
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[(4-ethoxy-4-oxobutyl)amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 134496469
[2-[[4-(1-ethoxycarbonyloxyethoxy)-4-oxobutyl]amino]-4-(trifluoromethyl)phenyl]methyl piperazine-1-carboxylate
CID 151671386
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[2-methyl-1-oxo-1-(1-propan-2-yloxycarbonyloxyethoxy)propan-2-yl]oxy-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 146257879
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[2-[[(2S)-1,1-dihydroxypropan-2-yl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 167004507
(2R)-2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-(trifluoromethyl)anilino]propanoic acid
CID 134532368
3-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylanilino]propanoic acid
CID 134507789
methyl 4-[2-fluoro-5-(trifluoromethyl)anilino]butanoate
CID 55145548
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857
methyl 4-[2-formamido-4-(trifluoromethyl)anilino]butanoate
CID 168652302
1-(4-acetylpiperazin-1-yl)-3-[2-chloro-5-(trifluoromethyl)anilino]propan-1-one
CID 109018223

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of 4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 154023548) is 4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for 4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for 4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)OC(=O)OC(C)OC(=O)CCCNc1cc(C(F)(F)F)ccc1CN1CCN(C(=O)[O-])CC1.
What is the InChIKey of 4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is YECCUHVQMZMLNP-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32F3N3O7/c1-15(2)34-22(33)36-16(3)35-20(30)5-4-8-27-19-13-18(23(24,25)26)7-6-17(19)14-28-9-11-29(12-10-28)21(31)32/h6-7,13,15-16,27H,4-5,8-12,14H2,1-3H3,(H,31,32)/p-1.
What are the key properties of 4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 518.51 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-oxo-4-(1-propan-2-yloxycarbonyloxyethoxy)butyl]amino]-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 154023548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).