2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide

C23H27FN4O — CID 147725844

IUPAC2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
SMILES[C-]#[N+]c1ccc(NC(=O)C(C)(C)Nc2ccc(CN3CCCC3)c(F)c2)cc1C
InChIInChI=1S/C23H27FN4O/c1-16-13-18(9-10-21(16)25-4)26-22(29)23(2,3)27-19-8-7-17(20(24)14-19)15-28-11-5-6-12-28/h7-10,13-14,27H,5-6,11-12,15H2,1-3H3,(H,26,29)
InChIKeyGXLVFQXJTGLGRN-UHFFFAOYSA-N
MW394.49 g/mol
LogP5.11
Rot. Bonds6

About 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide

2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide (PubChem CID 147725844) has the molecular formula C23H27FN4O and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
PubChem CID147725844
Molecular FormulaC23H27FN4O
Molecular Weight394.49 g/mol
Exact Mass394.22
IUPAC Name2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
SMILES[C-]#[N+]c1ccc(NC(=O)C(C)(C)Nc2ccc(CN3CCCC3)c(F)c2)cc1C
InChIInChI=1S/C23H27FN4O/c1-16-13-18(9-10-21(16)25-4)26-22(29)23(2,3)27-19-8-7-17(20(24)14-19)15-28-11-5-6-12-28/h7-10,13-14,27H,5-6,11-12,15H2,1-3H3,(H,26,29)
InChIKeyGXLVFQXJTGLGRN-UHFFFAOYSA-N
XLogP5.11
TPSA48.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbon dioxide;1-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-3-(4-isocyano-3-methylphenyl)-1-propan-2-ylthiourea
CID 161476130
(2S)-3-(5,6-difluoro-3H-indol-2-yl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
CID 158224368
[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 175914065
(2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide
CID 58510271
1-(3,4-dimethylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
CID 22430495
(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
CID 157266383
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
CID 175779781
2-methyl-2-(methylamino)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 62836738
N-(4-bromo-3-methylphenyl)-1-[(4-chloro-2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 100684851
1-[(4-chloro-2-fluorophenyl)methyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 100684708
2-(azepan-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 8895959
3-(tert-butylamino)-4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 159915545

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide?
The IUPAC name of 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide (CID 147725844) is 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide.
What is the SMILES notation for 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide?
The canonical SMILES for 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide is [C-]#[N+]c1ccc(NC(=O)C(C)(C)Nc2ccc(CN3CCCC3)c(F)c2)cc1C.
What is the InChIKey of 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide?
The InChIKey is GXLVFQXJTGLGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O/c1-16-13-18(9-10-21(16)25-4)26-22(29)23(2,3)27-19-8-7-17(20(24)14-19)15-28-11-5-6-12-28/h7-10,13-14,27H,5-6,11-12,15H2,1-3H3,(H,26,29).
What are the key properties of 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide?
2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide has a molecular weight of 394.49 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-(pyrrolidin-1-ylmethyl)anilino]-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide is sourced from PubChem (CID 147725844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).