1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone

C30H41F3N4O2 — CID 68521202

IUPAC1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCCN(CC)CC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)CN2CCN(c3cccc(OC)c3)CC2)CC1
InChIInChI=1S/C30H41F3N4O2/c1-4-34(5-2)23-29(24-8-6-9-25(20-24)30(31,32)33)12-14-37(15-13-29)28(38)22-35-16-18-36(19-17-35)26-10-7-11-27(21-26)39-3/h6-11,20-21H,4-5,12-19,22-23H2,1-3H3
InChIKeyYWYIAVZXQZWCTA-UHFFFAOYSA-N
MW546.68 g/mol
LogP4.74
Rot. Bonds9

About 1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone

1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 68521202) has the molecular formula C30H41F3N4O2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID68521202
Molecular FormulaC30H41F3N4O2
Molecular Weight546.68 g/mol
Exact Mass546.32
IUPAC Name1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCCN(CC)CC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)CN2CCN(c3cccc(OC)c3)CC2)CC1
InChIInChI=1S/C30H41F3N4O2/c1-4-34(5-2)23-29(24-8-6-9-25(20-24)30(31,32)33)12-14-37(15-13-29)28(38)22-35-16-18-36(19-17-35)26-10-7-11-27(21-26)39-3/h6-11,20-21H,4-5,12-19,22-23H2,1-3H3
InChIKeyYWYIAVZXQZWCTA-UHFFFAOYSA-N
XLogP4.74
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.68
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone (CID 68521202) is 1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone is CCN(CC)CC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)CN2CCN(c3cccc(OC)c3)CC2)CC1.
What is the InChIKey of 1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is YWYIAVZXQZWCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41F3N4O2/c1-4-34(5-2)23-29(24-8-6-9-25(20-24)30(31,32)33)12-14-37(15-13-29)28(38)22-35-16-18-36(19-17-35)26-10-7-11-27(21-26)39-3/h6-11,20-21H,4-5,12-19,22-23H2,1-3H3.
What are the key properties of 1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone?
1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 546.68 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylaminomethyl)-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 68521202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).