ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate

C18H25F3N2O3 — CID 177337689

IUPACethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1C[C@@H](C)N(Cc2ccc(OC(F)(F)F)cc2)[C@@H](C)C1
InChIInChI=1S/C18H25F3N2O3/c1-4-25-17(24)12-22-9-13(2)23(14(3)10-22)11-15-5-7-16(8-6-15)26-18(19,20)21/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14+
InChIKeyBYQZNGSFSAOZJC-OKILXGFUSA-N
MW374.40 g/mol
LogP3.04
Rot. Bonds6

About ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate

ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate (PubChem CID 177337689) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate
PubChem CID177337689
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Nameethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1C[C@@H](C)N(Cc2ccc(OC(F)(F)F)cc2)[C@@H](C)C1
InChIInChI=1S/C18H25F3N2O3/c1-4-25-17(24)12-22-9-13(2)23(14(3)10-22)11-15-5-7-16(8-6-15)26-18(19,20)21/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14+
InChIKeyBYQZNGSFSAOZJC-OKILXGFUSA-N
XLogP3.04
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate (CID 177337689) is ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate is CCOC(=O)CN1C[C@@H](C)N(Cc2ccc(OC(F)(F)F)cc2)[C@@H](C)C1.
What is the InChIKey of ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate?
The InChIKey is BYQZNGSFSAOZJC-OKILXGFUSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-4-25-17(24)12-22-9-13(2)23(14(3)10-22)11-15-5-7-16(8-6-15)26-18(19,20)21/h5-8,13-14H,4,9-12H2,1-3H3/t13-,14+.
What are the key properties of ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate?
ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate has a molecular weight of 374.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 177337689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).