4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid

C20H21Cl2F3N4O3 — CID 135384265

IUPAC4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1cc(Cl)ccc1C(F)(F)F)CC1CCN(C(=O)n2cc(Cl)c(C(=O)O)n2)CC1
InChIInChI=1S/C20H21Cl2F3N4O3/c1-27(10-13-8-14(21)2-3-15(13)20(23,24)25)9-12-4-6-28(7-5-12)19(32)29-11-16(22)17(26-29)18(30)31/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,30,31)
InChIKeyLEXIMVRBFGPMOR-UHFFFAOYSA-N
MW493.31 g/mol
LogP4.72
Rot. Bonds5

About 4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid

4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (PubChem CID 135384265) has the molecular formula C20H21Cl2F3N4O3 and a molecular weight of 493.31 g/mol. Its IUPAC name is 4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
PubChem CID135384265
Molecular FormulaC20H21Cl2F3N4O3
Molecular Weight493.31 g/mol
Exact Mass492.09
IUPAC Name4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid
SMILESCN(Cc1cc(Cl)ccc1C(F)(F)F)CC1CCN(C(=O)n2cc(Cl)c(C(=O)O)n2)CC1
InChIInChI=1S/C20H21Cl2F3N4O3/c1-27(10-13-8-14(21)2-3-15(13)20(23,24)25)9-12-4-6-28(7-5-12)19(32)29-11-16(22)17(26-29)18(30)31/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,30,31)
InChIKeyLEXIMVRBFGPMOR-UHFFFAOYSA-N
XLogP4.72
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.31
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The IUPAC name of 4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid (CID 135384265) is 4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is CN(Cc1cc(Cl)ccc1C(F)(F)F)CC1CCN(C(=O)n2cc(Cl)c(C(=O)O)n2)CC1.
What is the InChIKey of 4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
The InChIKey is LEXIMVRBFGPMOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F3N4O3/c1-27(10-13-8-14(21)2-3-15(13)20(23,24)25)9-12-4-6-28(7-5-12)19(32)29-11-16(22)17(26-29)18(30)31/h2-3,8,11-12H,4-7,9-10H2,1H3,(H,30,31).
What are the key properties of 4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid?
4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid has a molecular weight of 493.31 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[4-[[[5-chloro-2-(trifluoromethyl)phenyl]methyl-methylamino]methyl]piperidine-1-carbonyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 135384265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).