N-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide

C24H18F2N4O3 — CID 141436022

IUPACN-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2ccc(-c3ccc[nH]3)cc2[N+](=O)[O-])cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C24H18F2N4O3/c1-14(31)28-18-9-16(20-6-5-17(25)12-21(20)26)10-19(13-18)29-23-7-4-15(11-24(23)30(32)33)22-3-2-8-27-22/h2-13,27,29H,1H3,(H,28,31)
InChIKeyGVTHXTNFGWTJQP-UHFFFAOYSA-N
MW448.43 g/mol
LogP6.24
Rot. Bonds6

About N-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide

N-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide (PubChem CID 141436022) has the molecular formula C24H18F2N4O3 and a molecular weight of 448.43 g/mol. Its IUPAC name is N-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide
PubChem CID141436022
Molecular FormulaC24H18F2N4O3
Molecular Weight448.43 g/mol
Exact Mass448.13
IUPAC NameN-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide
SMILESCC(=O)Nc1cc(Nc2ccc(-c3ccc[nH]3)cc2[N+](=O)[O-])cc(-c2ccc(F)cc2F)c1
InChIInChI=1S/C24H18F2N4O3/c1-14(31)28-18-9-16(20-6-5-17(25)12-21(20)26)10-19(13-18)29-23-7-4-15(11-24(23)30(32)33)22-3-2-8-27-22/h2-13,27,29H,1H3,(H,28,31)
InChIKeyGVTHXTNFGWTJQP-UHFFFAOYSA-N
XLogP6.24
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.43
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2,4-difluorophenyl)-2-nitrophenyl]carbamic acid
CID 22224911
3-N-(4-bromo-2-nitrophenyl)-5-(2,4-difluorophenyl)benzene-1,3-diamine;methanesulfonic acid
CID 146458145
4-(4-fluoroanilino)-N-(4-fluorophenyl)-3-nitrobenzamide
CID 91590330
4-(2,4-difluorophenyl)-2-nitroaniline
CID 175739959
N-[4-[2-nitro-4-(trifluoromethyl)anilino]phenyl]acetamide
CID 4657864
methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate
CID 151968543
4-fluoro-2-nitro-N-(1H-pyrrol-2-ylmethyl)aniline
CID 62328916
4-(4-acetamidoanilino)-3-nitrobenzenesulfonic acid
CID 23470647
2-[2-(4-anilino-3-nitrophenyl)ethenyl]-4-(4-fluorophenyl)benzoic acid
CID 67336038
3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80761185
N-[4-(5-chloro-2-nitroanilino)phenyl]acetamide
CID 71236809
2-(4-chloro-2-nitroanilino)-5-fluorobenzoic acid
CID 139392419

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide?
The IUPAC name of N-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide (CID 141436022) is N-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide.
What is the SMILES notation for N-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide?
The canonical SMILES for N-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide is CC(=O)Nc1cc(Nc2ccc(-c3ccc[nH]3)cc2[N+](=O)[O-])cc(-c2ccc(F)cc2F)c1.
What is the InChIKey of N-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide?
The InChIKey is GVTHXTNFGWTJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N4O3/c1-14(31)28-18-9-16(20-6-5-17(25)12-21(20)26)10-19(13-18)29-23-7-4-15(11-24(23)30(32)33)22-3-2-8-27-22/h2-13,27,29H,1H3,(H,28,31).
What are the key properties of N-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide?
N-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide has a molecular weight of 448.43 g/mol, XLogP of 6.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,4-difluorophenyl)-5-[2-nitro-4-(1H-pyrrol-2-yl)anilino]phenyl]acetamide is sourced from PubChem (CID 141436022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).