[[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate

C20H17ClF2N2O4 — CID 174864993

IUPAC[[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate
SMILESO=C(Cl)OC(c1ccccc1)N1CCC(NC(=O)c2ccc(F)c(F)c2)C(=O)C1
InChIInChI=1S/C20H17ClF2N2O4/c21-20(28)29-19(12-4-2-1-3-5-12)25-9-8-16(17(26)11-25)24-18(27)13-6-7-14(22)15(23)10-13/h1-7,10,16,19H,8-9,11H2,(H,24,27)
InChIKeyYICIZLDEBMCGOM-UHFFFAOYSA-N
MW422.82 g/mol
LogP3.41
Rot. Bonds5

About [[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate

[[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate (PubChem CID 174864993) has the molecular formula C20H17ClF2N2O4 and a molecular weight of 422.82 g/mol. Its IUPAC name is [[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate.

Molecular Properties

Compound Name[[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate
PubChem CID174864993
Molecular FormulaC20H17ClF2N2O4
Molecular Weight422.82 g/mol
Exact Mass422.08
IUPAC Name[[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate
SMILESO=C(Cl)OC(c1ccccc1)N1CCC(NC(=O)c2ccc(F)c(F)c2)C(=O)C1
InChIInChI=1S/C20H17ClF2N2O4/c21-20(28)29-19(12-4-2-1-3-5-12)25-9-8-16(17(26)11-25)24-18(27)13-6-7-14(22)15(23)10-13/h1-7,10,16,19H,8-9,11H2,(H,24,27)
InChIKeyYICIZLDEBMCGOM-UHFFFAOYSA-N
XLogP3.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

[phenyl(pyrrolidin-1-yl)methyl] carbonochloridate
CID 174805703
3,4-difluoro-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 51710589
3-fluoro-4-methyl-N-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]benzamide
CID 95234414
N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide
CID 53488317
N-(2-aminocyclopropyl)-3,4-difluorobenzamide
CID 43593845
3,4-difluoro-N-[(1-phenylpyrrolidin-2-yl)methyl]benzamide
CID 72719264
3,4-difluoro-N-[[(2S)-1-phenylpyrrolidin-2-yl]methyl]benzamide
CID 99903473
N-(1-cyclopropylpyrrolidin-3-yl)-3,4-difluorobenzamide
CID 47938545
3,4-difluoro-N-(2-phenylbutyl)benzamide
CID 43016062
N-[[1-(benzenesulfonyl)pyrrolidin-2-yl]methyl]-3,4-difluorobenzamide
CID 18574803
4-[(3,4-difluorobenzoyl)amino]-N-propan-2-ylpiperidine-1-carboxamide
CID 110822363
3-fluoro-4-iodo-N-[(3R)-2-oxo-1-phenylazetidin-3-yl]benzamide
CID 97350110

Frequently Asked Questions

What is the IUPAC name of [[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate?
The IUPAC name of [[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate (CID 174864993) is [[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate.
What is the SMILES notation for [[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate?
The canonical SMILES for [[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate is O=C(Cl)OC(c1ccccc1)N1CCC(NC(=O)c2ccc(F)c(F)c2)C(=O)C1.
What is the InChIKey of [[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate?
The InChIKey is YICIZLDEBMCGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N2O4/c21-20(28)29-19(12-4-2-1-3-5-12)25-9-8-16(17(26)11-25)24-18(27)13-6-7-14(22)15(23)10-13/h1-7,10,16,19H,8-9,11H2,(H,24,27).
What are the key properties of [[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate?
[[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate has a molecular weight of 422.82 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[(3,4-difluorobenzoyl)amino]-3-oxopiperidin-1-yl]-phenylmethyl] carbonochloridate is sourced from PubChem (CID 174864993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).