[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone

C21H19F7N2O2 — CID 54215417

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cc(C[C@@H]2CNCCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C21H19F7N2O2/c1-32-18-7-12(2-3-17(18)22)6-16-11-29-4-5-30(16)19(31)13-8-14(20(23,24)25)10-15(9-13)21(26,27)28/h2-3,7-10,16,29H,4-6,11H2,1H3/t16-/m1/s1
InChIKeyPYVGLIMUUBRSLS-MRXNPFEDSA-N
MW464.38 g/mol
LogP4.53
Rot. Bonds4

About [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 54215417) has the molecular formula C21H19F7N2O2 and a molecular weight of 464.38 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID54215417
Molecular FormulaC21H19F7N2O2
Molecular Weight464.38 g/mol
Exact Mass464.13
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cc(C[C@@H]2CNCCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F
InChIInChI=1S/C21H19F7N2O2/c1-32-18-7-12(2-3-17(18)22)6-16-11-29-4-5-30(16)19(31)13-8-14(20(23,24)25)10-15(9-13)21(26,27)28/h2-3,7-10,16,29H,4-6,11H2,1H3/t16-/m1/s1
InChIKeyPYVGLIMUUBRSLS-MRXNPFEDSA-N
XLogP4.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.38
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 54215417) is [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1cc(C[C@@H]2CNCCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is PYVGLIMUUBRSLS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19F7N2O2/c1-32-18-7-12(2-3-17(18)22)6-16-11-29-4-5-30(16)19(31)13-8-14(20(23,24)25)10-15(9-13)21(26,27)28/h2-3,7-10,16,29H,4-6,11H2,1H3/t16-/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 464.38 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 54215417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).