[5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid

C22H18ClN3O4 — CID 22317461

IUPAC[5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid
SMILESCc1cc(NC(=O)CC(=O)c2cccc(-c3ccncc3)c2)c(NC(=O)O)cc1Cl
InChIInChI=1S/C22H18ClN3O4/c1-13-9-18(19(11-17(13)23)26-22(29)30)25-21(28)12-20(27)16-4-2-3-15(10-16)14-5-7-24-8-6-14/h2-11,26H,12H2,1H3,(H,25,28)(H,29,30)
InChIKeyPCQGNQOPGYLWHD-UHFFFAOYSA-N
MW423.86 g/mol
LogP5.01
Rot. Bonds6

About [5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid

[5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid (PubChem CID 22317461) has the molecular formula C22H18ClN3O4 and a molecular weight of 423.86 g/mol. Its IUPAC name is [5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid.

Molecular Properties

Compound Name[5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid
PubChem CID22317461
Molecular FormulaC22H18ClN3O4
Molecular Weight423.86 g/mol
Exact Mass423.10
IUPAC Name[5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid
SMILESCc1cc(NC(=O)CC(=O)c2cccc(-c3ccncc3)c2)c(NC(=O)O)cc1Cl
InChIInChI=1S/C22H18ClN3O4/c1-13-9-18(19(11-17(13)23)26-22(29)30)25-21(28)12-20(27)16-4-2-3-15(10-16)14-5-7-24-8-6-14/h2-11,26H,12H2,1H3,(H,25,28)(H,29,30)
InChIKeyPCQGNQOPGYLWHD-UHFFFAOYSA-N
XLogP5.01
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.86
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[5-chloro-4-methyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 22317607
[5-chloro-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317163
[4-chloro-2-[[3-oxo-3-(3-pyridin-2-ylphenyl)propanoyl]amino]-5-(trifluoromethyl)phenyl]carbamic acid
CID 22317353
[4-chloro-2-[[3-[3-(3-methyl-1,2-oxazol-5-yl)phenyl]-3-oxopropanoyl]amino]-5-(propan-2-ylamino)phenyl]carbamic acid
CID 18613368
[4-chloro-5-(dimethylamino)-2-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-3-oxopropanoyl]amino]phenyl]carbamic acid
CID 18613459
tert-butyl N-[4-chloro-5-methyl-2-[[3-oxo-3-[3-(6-propan-2-yl-3-pyridinyl)phenyl]propanoyl]amino]phenyl]carbamate
CID 86589345
tert-butyl N-[4-fluoro-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamate
CID 86589224
tert-butyl N-[4-chloro-2-[[3-[3-(6-cyclopropyl-3-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-methylphenyl]carbamate
CID 86589328
[5-cyclopropyl-2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317326
[2-[[3-[3-(2-methyl-4-pyridinyl)phenyl]-3-oxopropanoyl]amino]-5-morpholin-4-yl-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317322
[2-[[3-[3-(6-methylpyridazin-3-yl)phenyl]-3-oxopropanoyl]amino]-4-(trifluoromethyl)phenyl]carbamic acid
CID 22317153
[2-[[3-(3-bromophenyl)-3-oxopropanoyl]amino]-5-methyl-4-(trifluoromethyl)phenyl]carbamic acid
CID 118577277

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid?
The IUPAC name of [5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid (CID 22317461) is [5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid.
What is the SMILES notation for [5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid?
The canonical SMILES for [5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid is Cc1cc(NC(=O)CC(=O)c2cccc(-c3ccncc3)c2)c(NC(=O)O)cc1Cl.
What is the InChIKey of [5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid?
The InChIKey is PCQGNQOPGYLWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4/c1-13-9-18(19(11-17(13)23)26-22(29)30)25-21(28)12-20(27)16-4-2-3-15(10-16)14-5-7-24-8-6-14/h2-11,26H,12H2,1H3,(H,25,28)(H,29,30).
What are the key properties of [5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid?
[5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid has a molecular weight of 423.86 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-methyl-2-[[3-oxo-3-(3-pyridin-4-ylphenyl)propanoyl]amino]phenyl]carbamic acid is sourced from PubChem (CID 22317461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).