[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate

C24H25ClF2N2O5 — CID 46622660

IUPAC[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C24H25ClF2N2O5/c1-13-10-20(21(33-3)12-18(13)25)28-22(30)14(2)34-24(32)15-6-8-29(9-7-15)23(31)17-5-4-16(26)11-19(17)27/h4-5,10-12,14-15H,6-9H2,1-3H3,(H,28,30)
InChIKeySOFOSSZZULVQFG-UHFFFAOYSA-N
MW494.92 g/mol
LogP4.36
Rot. Bonds6

About [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate

[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate (PubChem CID 46622660) has the molecular formula C24H25ClF2N2O5 and a molecular weight of 494.92 g/mol. Its IUPAC name is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
PubChem CID46622660
Molecular FormulaC24H25ClF2N2O5
Molecular Weight494.92 g/mol
Exact Mass494.14
IUPAC Name[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C24H25ClF2N2O5/c1-13-10-20(21(33-3)12-18(13)25)28-22(30)14(2)34-24(32)15-6-8-29(9-7-15)23(31)17-5-4-16(26)11-19(17)27/h4-5,10-12,14-15H,6-9H2,1-3H3,(H,28,30)
InChIKeySOFOSSZZULVQFG-UHFFFAOYSA-N
XLogP4.36
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.92
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate
CID 46816240
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 55425336
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(pyrrolidine-1-carbonyl)piperidine-3-carboxylate
CID 42960158
N-(4-chloro-2-methoxy-5-methylphenyl)-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 35106489
1-(2,4-difluorobenzoyl)-N-(2-methoxy-5-methylphenyl)piperidine-4-carboxamide
CID 30430699
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 1-(2,2-dimethylpropanoyl)piperidine-4-carboxylate
CID 9059349
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 8940433
1-(2,4-difluorobenzoyl)-N-(2,4-dimethoxyphenyl)piperidine-4-carboxamide
CID 30433077
[1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 4833196
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(2-methylbenzoyl)piperidine-4-carboxylate
CID 8940347
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 46622384
ethyl 1-[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 26005998

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
The IUPAC name of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate (CID 46622660) is [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate.
What is the SMILES notation for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
The canonical SMILES for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate is COc1cc(Cl)c(C)cc1NC(=O)C(C)OC(=O)C1CCN(C(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
The InChIKey is SOFOSSZZULVQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF2N2O5/c1-13-10-20(21(33-3)12-18(13)25)28-22(30)14(2)34-24(32)15-6-8-29(9-7-15)23(31)17-5-4-16(26)11-19(17)27/h4-5,10-12,14-15H,6-9H2,1-3H3,(H,28,30).
What are the key properties of [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate?
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate has a molecular weight of 494.92 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-(2,4-difluorobenzoyl)piperidine-4-carboxylate is sourced from PubChem (CID 46622660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).