1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone

C20H21Cl2F3N4O2 — CID 157123480

IUPAC1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(C(=O)N2CCC(N(C)Cc3cc(Cl)ccc3C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C20H21Cl2F3N4O2/c1-12(30)18-17(22)11-29(26-18)19(31)28-7-5-15(6-8-28)27(2)10-13-9-14(21)3-4-16(13)20(23,24)25/h3-4,9,11,15H,5-8,10H2,1-2H3
InChIKeyMONHHYLIABWCLL-UHFFFAOYSA-N
MW477.31 g/mol
LogP4.98
Rot. Bonds4

About 1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone

1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone (PubChem CID 157123480) has the molecular formula C20H21Cl2F3N4O2 and a molecular weight of 477.31 g/mol. Its IUPAC name is 1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
PubChem CID157123480
Molecular FormulaC20H21Cl2F3N4O2
Molecular Weight477.31 g/mol
Exact Mass476.10
IUPAC Name1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone
SMILESCC(=O)c1nn(C(=O)N2CCC(N(C)Cc3cc(Cl)ccc3C(F)(F)F)CC2)cc1Cl
InChIInChI=1S/C20H21Cl2F3N4O2/c1-12(30)18-17(22)11-29(26-18)19(31)28-7-5-15(6-8-28)27(2)10-13-9-14(21)3-4-16(13)20(23,24)25/h3-4,9,11,15H,5-8,10H2,1-2H3
InChIKeyMONHHYLIABWCLL-UHFFFAOYSA-N
XLogP4.98
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?
The IUPAC name of 1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone (CID 157123480) is 1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone is CC(=O)c1nn(C(=O)N2CCC(N(C)Cc3cc(Cl)ccc3C(F)(F)F)CC2)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?
The InChIKey is MONHHYLIABWCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F3N4O2/c1-12(30)18-17(22)11-29(26-18)19(31)28-7-5-15(6-8-28)27(2)10-13-9-14(21)3-4-16(13)20(23,24)25/h3-4,9,11,15H,5-8,10H2,1-2H3.
What are the key properties of 1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone?
1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone has a molecular weight of 477.31 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]piperidine-1-carbonyl]pyrazol-3-yl]ethanone is sourced from PubChem (CID 157123480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).