tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

C22H34F3N3O2 — CID 58786604

IUPACtert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCCN(CC)CC(c1ccccc1C(F)(F)F)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34F3N3O2/c1-6-26(7-2)16-19(17-10-8-9-11-18(17)22(23,24)25)27-12-14-28(15-13-27)20(29)30-21(3,4)5/h8-11,19H,6-7,12-16H2,1-5H3
InChIKeyHYNFVAJCRUCXCC-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.64
Rot. Bonds6

About tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (PubChem CID 58786604) has the molecular formula C22H34F3N3O2 and a molecular weight of 429.53 g/mol. Its IUPAC name is tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
PubChem CID58786604
Molecular FormulaC22H34F3N3O2
Molecular Weight429.53 g/mol
Exact Mass429.26
IUPAC Nametert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
SMILESCCN(CC)CC(c1ccccc1C(F)(F)F)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H34F3N3O2/c1-6-26(7-2)16-19(17-10-8-9-11-18(17)22(23,24)25)27-12-14-28(15-13-27)20(29)30-21(3,4)5/h8-11,19H,6-7,12-16H2,1-5H3
InChIKeyHYNFVAJCRUCXCC-UHFFFAOYSA-N
XLogP4.64
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-[ethyl(methylsulfonyl)amino]-1-(2-fluorophenyl)ethyl]piperazine-1-carboxylate
CID 58786706
tert-butyl 4-[4-[methyl-(2-methylbenzoyl)amino]-1-[2-(trifluoromethyl)phenyl]butyl]piperazine-1-carboxylate;formaldehyde
CID 142157073
tert-butyl 4-[2-(dipropylamino)-1-phenylethyl]piperazine-1-carboxylate
CID 58786483
tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 104933462
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-[2-amino-1-(furan-2-yl)ethyl]piperazine-1-carboxylate
CID 82020206
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
2-(2-fluorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetic acid
CID 2762218
tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 58786608
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
tert-butyl 4-[(Z)-3-[ethyl(propanoyl)amino]-1-(2-fluorophenyl)prop-2-enyl]piperazine-1-carboxylate
CID 142156609
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
CID 175168311

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate (CID 58786604) is tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is CCN(CC)CC(c1ccccc1C(F)(F)F)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
The InChIKey is HYNFVAJCRUCXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N3O2/c1-6-26(7-2)16-19(17-10-8-9-11-18(17)22(23,24)25)27-12-14-28(15-13-27)20(29)30-21(3,4)5/h8-11,19H,6-7,12-16H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate has a molecular weight of 429.53 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 58786604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).