butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

C19H25F3N2O4 — CID 135387861

IUPACbutyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(Cc2ccc(C(F)(F)F)c(C(=O)OC)c2)CC1
InChIInChI=1S/C19H25F3N2O4/c1-3-4-11-28-18(26)24-9-7-23(8-10-24)13-14-5-6-16(19(20,21)22)15(12-14)17(25)27-2/h5-6,12H,3-4,7-11,13H2,1-2H3
InChIKeyJQQSIWWYKZTRTA-UHFFFAOYSA-N
MW402.41 g/mol
LogP3.55
Rot. Bonds6

About butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate

butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 135387861) has the molecular formula C19H25F3N2O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID135387861
Molecular FormulaC19H25F3N2O4
Molecular Weight402.41 g/mol
Exact Mass402.18
IUPAC Namebutyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(Cc2ccc(C(F)(F)F)c(C(=O)OC)c2)CC1
InChIInChI=1S/C19H25F3N2O4/c1-3-4-11-28-18(26)24-9-7-23(8-10-24)13-14-5-6-16(19(20,21)22)15(12-14)17(25)27-2/h5-6,12H,3-4,7-11,13H2,1-2H3
InChIKeyJQQSIWWYKZTRTA-UHFFFAOYSA-N
XLogP3.55
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569491
5-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)benzoic acid
CID 117221627
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
butyl aziridine-1-carboxylate
CID 12641
tritert-butyl 11-[[3-methoxycarbonyl-4-[[4,8,11-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 155617500
5-(piperazin-1-ylmethyl)-2-(trifluoromethyl)benzohydrazide
CID 151099376
[4-(trifluoromethoxy)phenyl]methyl 4-pentylpiperazine-1-carboxylate
CID 90968325
[4-(trifluoromethoxy)phenyl]methyl 4-butylpiperazine-1-carboxylate
CID 90755810
methyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate
CID 139792660
methyl 6-[[1-[(4-methoxy-3-propoxyphenyl)methyl]piperidin-4-yl]amino]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 24854736
heptadecyl 2,5-bis(trifluoromethyl)benzoate
CID 91737732
icosyl 2,5-bis(trifluoromethyl)benzoate
CID 91737728

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate (CID 135387861) is butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(Cc2ccc(C(F)(F)F)c(C(=O)OC)c2)CC1.
What is the InChIKey of butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is JQQSIWWYKZTRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O4/c1-3-4-11-28-18(26)24-9-7-23(8-10-24)13-14-5-6-16(19(20,21)22)15(12-14)17(25)27-2/h5-6,12H,3-4,7-11,13H2,1-2H3.
What are the key properties of butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate?
butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 402.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[3-methoxycarbonyl-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135387861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).