ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate

C30H37Cl2FN2O5 — CID 53317678

IUPACethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C30H37Cl2FN2O5/c1-5-40-29(39)19-12-14-34(15-13-19)26(36)10-11-27(37)35(18-30(2,3)4)25-9-6-20(31)16-23(25)28(38)22-17-21(33)7-8-24(22)32/h6-9,16-17,19,28,38H,5,10-15,18H2,1-4H3
InChIKeyHOMZMTQWNMDXFG-UHFFFAOYSA-N
MW595.54 g/mol
LogP6.18
Rot. Bonds9

About ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate

ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate (PubChem CID 53317678) has the molecular formula C30H37Cl2FN2O5 and a molecular weight of 595.54 g/mol. Its IUPAC name is ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate
PubChem CID53317678
Molecular FormulaC30H37Cl2FN2O5
Molecular Weight595.54 g/mol
Exact Mass594.21
IUPAC Nameethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cc(F)ccc2Cl)CC1
InChIInChI=1S/C30H37Cl2FN2O5/c1-5-40-29(39)19-12-14-34(15-13-19)26(36)10-11-27(37)35(18-30(2,3)4)25-9-6-20(31)16-23(25)28(38)22-17-21(33)7-8-24(22)32/h6-9,16-17,19,28,38H,5,10-15,18H2,1-4H3
InChIKeyHOMZMTQWNMDXFG-UHFFFAOYSA-N
XLogP6.18
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

1-[4-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 53319688
ethyl 1-[4-[4-chloro-N-(2,2-dimethylpropyl)-2-[(S)-hydroxy-(2-methoxyphenyl)methyl]-6-methoxyanilino]-4-oxobutanoyl]piperidine-4-carboxylate
CID 56675542
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
ethyl 1-(2,5-difluorophenyl)sulfonylpiperidine-4-carboxylate
CID 78797808
ethyl 1-(5-chloro-2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 110759367
ethyl 1-[3-(2-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 94143908
ethyl 1-[3-(3-fluorophenyl)propanoyl]piperidine-4-carboxylate
CID 110675452
ethyl 1-[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]piperidine-4-carboxylate
CID 2973500
ethyl 1-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]piperidine-4-carboxylate
CID 126032460
ethyl 1-[3-[butan-2-yl(3,3-dimethylbutanoyl)amino]propanoyl]piperidine-4-carboxylate
CID 42698996
ethyl 1-[2-(3-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 43404272
ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate
CID 2967331

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate (CID 53317678) is ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCC(=O)N(CC(C)(C)C)c2ccc(Cl)cc2C(O)c2cc(F)ccc2Cl)CC1.
What is the InChIKey of ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate?
The InChIKey is HOMZMTQWNMDXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2FN2O5/c1-5-40-29(39)19-12-14-34(15-13-19)26(36)10-11-27(37)35(18-30(2,3)4)25-9-6-20(31)16-23(25)28(38)22-17-21(33)7-8-24(22)32/h6-9,16-17,19,28,38H,5,10-15,18H2,1-4H3.
What are the key properties of ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate?
ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate has a molecular weight of 595.54 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[4-chloro-2-[(2-chloro-5-fluorophenyl)-hydroxymethyl]-N-(2,2-dimethylpropyl)anilino]-4-oxobutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 53317678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).