ethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate

C18H25F3N2O3 — CID 11462962

IUPACethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H](COC)c2ccc(C(F)(F)F)cc2)[C@@H](C)C1
InChIInChI=1S/C18H25F3N2O3/c1-4-26-17(24)22-9-10-23(13(2)11-22)16(12-25-3)14-5-7-15(8-6-14)18(19,20)21/h5-8,13,16H,4,9-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyDBKUILATHRJVGM-BBRMVZONSA-N
MW374.40 g/mol
LogP3.56
Rot. Bonds5

About ethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate

ethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate (PubChem CID 11462962) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is ethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate
PubChem CID11462962
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Nameethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate
SMILESCCOC(=O)N1CCN([C@@H](COC)c2ccc(C(F)(F)F)cc2)[C@@H](C)C1
InChIInChI=1S/C18H25F3N2O3/c1-4-26-17(24)22-9-10-23(13(2)11-22)16(12-25-3)14-5-7-15(8-6-14)18(19,20)21/h5-8,13,16H,4,9-12H2,1-3H3/t13-,16-/m0/s1
InChIKeyDBKUILATHRJVGM-BBRMVZONSA-N
XLogP3.56
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of ethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate (CID 11462962) is ethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for ethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate is CCOC(=O)N1CCN([C@@H](COC)c2ccc(C(F)(F)F)cc2)[C@@H](C)C1.
What is the InChIKey of ethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is DBKUILATHRJVGM-BBRMVZONSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-4-26-17(24)22-9-10-23(13(2)11-22)16(12-25-3)14-5-7-15(8-6-14)18(19,20)21/h5-8,13,16H,4,9-12H2,1-3H3/t13-,16-/m0/s1.
What are the key properties of ethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate?
ethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-[(1R)-2-methoxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 11462962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).