N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide

C19H18ClF4N3O3 — CID 175344297

IUPACN-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(Cl)c2)c(C)n(C)c1C(=O)C(=O)NC(CF)C(F)F
InChIInChI=1S/C19H18ClF4N3O3/c1-8-14(18(29)25-10-4-5-12(22)11(20)6-10)9(2)27(3)15(8)16(28)19(30)26-13(7-21)17(23)24/h4-6,13,17H,7H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyOEFXYOATMZGZNG-UHFFFAOYSA-N
MW447.82 g/mol
LogP3.59
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide

N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide (PubChem CID 175344297) has the molecular formula C19H18ClF4N3O3 and a molecular weight of 447.82 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide
PubChem CID175344297
Molecular FormulaC19H18ClF4N3O3
Molecular Weight447.82 g/mol
Exact Mass447.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c(Cl)c2)c(C)n(C)c1C(=O)C(=O)NC(CF)C(F)F
InChIInChI=1S/C19H18ClF4N3O3/c1-8-14(18(29)25-10-4-5-12(22)11(20)6-10)9(2)27(3)15(8)16(28)19(30)26-13(7-21)17(23)24/h4-6,13,17H,7H2,1-3H3,(H,25,29)(H,26,30)
InChIKeyOEFXYOATMZGZNG-UHFFFAOYSA-N
XLogP3.59
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.82
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-4-fluorophenyl)-4-fluoro-1,2-dimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 175344283
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-N-(3,4-difluorophenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450352
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 159490142
N-(4-fluoro-3-methylphenyl)-5-[2-(1-hydroxypropan-2-ylamino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450113
(2R)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoic acid
CID 146450034
N-(4-fluoro-3-methylphenyl)-5-[2-[[(2R,3R)-3-hydroxybutan-2-yl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450309
ethyl (2S)-2-[[2-[4-[(4-fluoro-3-methylphenyl)carbamoyl]-1,3,5-trimethylpyrrol-2-yl]-2-oxoacetyl]amino]-3-hydroxypropanoate
CID 146476362
5-[2-[[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-1,2,4-trimethylpyrrole-3-carboxamide
CID 146449926
4-chloro-N-(4-fluoro-3-methylphenyl)-5-[2-[[(2S)-1-hydroxypropan-2-yl]amino]-2-oxoacetyl]-1,2-dimethylpyrrole-3-carboxamide
CID 146535496
N-(4-fluoro-3-methylphenyl)-1,2,4-trimethyl-5-[2-[1-(2-methyl-1,3-oxazol-5-yl)ethylamino]-2-oxoacetyl]pyrrole-3-carboxamide
CID 159132150
5-[2-(3,4-difluoroanilino)-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 153293070
N-(4-fluoro-3-methylphenyl)-5-[2-[[(1S,2R)-2-hydroxycyclopentyl]amino]-2-oxoacetyl]-1,2,4-trimethylpyrrole-3-carboxamide
CID 146450244

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide (CID 175344297) is N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)c(C)n(C)c1C(=O)C(=O)NC(CF)C(F)F.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide?
The InChIKey is OEFXYOATMZGZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF4N3O3/c1-8-14(18(29)25-10-4-5-12(22)11(20)6-10)9(2)27(3)15(8)16(28)19(30)26-13(7-21)17(23)24/h4-6,13,17H,7H2,1-3H3,(H,25,29)(H,26,30).
What are the key properties of N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide?
N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide has a molecular weight of 447.82 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide is sourced from PubChem (CID 175344297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).