ethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate

C26H28F6N2O3 — CID 11756769

IUPACethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate
SMILESCCCCN1CC1(C(=O)OCC)C(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H28F6N2O3/c1-3-5-14-34-17-24(34,23(36)37-4-2)22(35)33(15-18-6-10-20(11-7-18)25(27,28)29)16-19-8-12-21(13-9-19)26(30,31)32/h6-13H,3-5,14-17H2,1-2H3
InChIKeyKTIMNMPYCTYSOP-UHFFFAOYSA-N
MW530.51 g/mol
LogP5.67
Rot. Bonds10

About ethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate

ethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate (PubChem CID 11756769) has the molecular formula C26H28F6N2O3 and a molecular weight of 530.51 g/mol. Its IUPAC name is ethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate
PubChem CID11756769
Molecular FormulaC26H28F6N2O3
Molecular Weight530.51 g/mol
Exact Mass530.20
IUPAC Nameethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate
SMILESCCCCN1CC1(C(=O)OCC)C(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H28F6N2O3/c1-3-5-14-34-17-24(34,23(36)37-4-2)22(35)33(15-18-6-10-20(11-7-18)25(27,28)29)16-19-8-12-21(13-9-19)26(30,31)32/h6-13H,3-5,14-17H2,1-2H3
InChIKeyKTIMNMPYCTYSOP-UHFFFAOYSA-N
XLogP5.67
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[6,9-Dioxo-5,8-bis[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-3-yl] 2,2,2-trifluoroacetate
CID 146425306
Ethyl 3-[(2-bromoacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-1-methylazetidine-3-carboxylate
CID 146435247
Ethyl 1-[propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]cyclopropane-1-carboxylate
CID 153539950
Ethyl 3-[3-(dibenzylamino)pyrrolidin-1-yl]-2,2-difluoro-3-oxopropanoate
CID 163295375
Ethyl 1-benzyl-2-[(2-oxopyrrolidin-1-yl)methyl]aziridine-2-carboxylate
CID 135035749
(2-Acetamido-3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8227241
Diethyl 2-acetamido-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]propanedioate
CID 8227242
Ethyl 2-[benzyl-[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate
CID 10434481
Ethyl 2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 47085715
Ethyl 2-[3-(2-methylpropoxy)propanoyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 56189748
Ethyl 2-[(1-benzyl-2-oxopyridine-3-carbonyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 56190175
Ethyl 2-[[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 56191389

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate?
The IUPAC name of ethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate (CID 11756769) is ethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate.
What is the SMILES notation for ethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate?
The canonical SMILES for ethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate is CCCCN1CC1(C(=O)OCC)C(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate?
The InChIKey is KTIMNMPYCTYSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F6N2O3/c1-3-5-14-34-17-24(34,23(36)37-4-2)22(35)33(15-18-6-10-20(11-7-18)25(27,28)29)16-19-8-12-21(13-9-19)26(30,31)32/h6-13H,3-5,14-17H2,1-2H3.
What are the key properties of ethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate?
ethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate has a molecular weight of 530.51 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[bis[[4-(trifluoromethyl)phenyl]methyl]carbamoyl]-1-butylaziridine-2-carboxylate is sourced from PubChem (CID 11756769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).