1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone

C42H43Cl4F6N7O6 — CID 159728535

IUPAC1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)N2CCOCC2)(c2ccc(Cl)cc2)CC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25Cl2F3N4O3.C19H18Cl2F3N3O3/c1-15-19(25)20(23(26,27)28)29-32(15)14-18(33)30-8-6-22(7-9-30,16-2-4-17(24)5-3-16)21(34)31-10-12-35-13-11-31;1-11-15(21)16(19(22,23)24)25-27(11)10-14(28)26-8-6-18(7-9-26,17(29)30)12-2-4-13(20)5-3-12/h2-5H,6-14H2,1H3;2-5H,6-10H2,1H3,(H,29,30)
InChIKeyNAYBMGNJNDWDFE-UHFFFAOYSA-N
MW997.65 g/mol
LogP8.10
Rot. Bonds8

About 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone

1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone (PubChem CID 159728535) has the molecular formula C42H43Cl4F6N7O6 and a molecular weight of 997.65 g/mol. Its IUPAC name is 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
PubChem CID159728535
Molecular FormulaC42H43Cl4F6N7O6
Molecular Weight997.65 g/mol
Exact Mass995.19
IUPAC Name1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
SMILESCc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)N2CCOCC2)(c2ccc(Cl)cc2)CC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)O)(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H25Cl2F3N4O3.C19H18Cl2F3N3O3/c1-15-19(25)20(23(26,27)28)29-32(15)14-18(33)30-8-6-22(7-9-30,16-2-4-17(24)5-3-16)21(34)31-10-12-35-13-11-31;1-11-15(21)16(19(22,23)24)25-27(11)10-14(28)26-8-6-18(7-9-26,17(29)30)12-2-4-13(20)5-3-12/h2-5H,6-14H2,1H3;2-5H,6-10H2,1H3,(H,29,30)
InChIKeyNAYBMGNJNDWDFE-UHFFFAOYSA-N
XLogP8.10
TPSA143.10 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.65
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone (CID 159728535) is 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone is Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)N2CCOCC2)(c2ccc(Cl)cc2)CC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)N1CCC(C(=O)O)(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is NAYBMGNJNDWDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2F3N4O3.C19H18Cl2F3N3O3/c1-15-19(25)20(23(26,27)28)29-32(15)14-18(33)30-8-6-22(7-9-30,16-2-4-17(24)5-3-16)21(34)31-10-12-35-13-11-31;1-11-15(21)16(19(22,23)24)25-27(11)10-14(28)26-8-6-18(7-9-26,17(29)30)12-2-4-13(20)5-3-12/h2-5H,6-14H2,1H3;2-5H,6-10H2,1H3,(H,29,30).
What are the key properties of 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone?
1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 997.65 g/mol, XLogP of 8.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidine-4-carboxylic acid;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chlorophenyl)-4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 159728535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).