N-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine

C30H44FN3O3 — CID 143308752

IUPACN-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine
SMILESCC.CNCC(C)(C)C.Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C=O)cc1C(=O)NC(C)C
InChIInChI=1S/C22H23FN2O3.C6H15N.C2H6/c1-12(2)24-22(28)19-8-14(11-26)4-7-17(19)18-9-15(10-20(23)13(18)3)21(27)25-16-5-6-16;1-6(2,3)5-7-4;1-2/h4,7-12,16H,5-6H2,1-3H3,(H,24,28)(H,25,27);7H,5H2,1-4H3;1-2H3
InChIKeyMBPLNXBKHLGDIM-UHFFFAOYSA-N
MW513.70 g/mol
LogP5.92
Rot. Bonds7

About N-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine

N-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine (PubChem CID 143308752) has the molecular formula C30H44FN3O3 and a molecular weight of 513.70 g/mol. Its IUPAC name is N-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine.

Molecular Properties

Compound NameN-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine
PubChem CID143308752
Molecular FormulaC30H44FN3O3
Molecular Weight513.70 g/mol
Exact Mass513.34
IUPAC NameN-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine
SMILESCC.CNCC(C)(C)C.Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C=O)cc1C(=O)NC(C)C
InChIInChI=1S/C22H23FN2O3.C6H15N.C2H6/c1-12(2)24-22(28)19-8-14(11-26)4-7-17(19)18-9-15(10-20(23)13(18)3)21(27)25-16-5-6-16;1-6(2,3)5-7-4;1-2/h4,7-12,16H,5-6H2,1-3H3,(H,24,28)(H,25,27);7H,5H2,1-4H3;1-2H3
InChIKeyMBPLNXBKHLGDIM-UHFFFAOYSA-N
XLogP5.92
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.70
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]benzene-1,3-dicarboxamide
CID 143308785
4-(5-carbamoyl-3-fluoro-2-methylphenyl)-3-N-cyclopropyl-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 69229769
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-N-(3,4-difluorophenyl)-1-N-(2,2-dimethylpropyl)benzene-1,3-dicarboxamide
CID 12002103
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzamide;molecular hydrogen
CID 145282453
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-[(2S)-3,3-dimethylbutan-2-yl]-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 12002356
N-cyclopropyl-3-[4-[[3-[2-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-methoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]cyclopropyl]-2-methylpropyl]carbamoyl]-2-methoxyphenyl]-5-fluoro-4-methylbenzamide
CID 135294019
2-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-5-(2,2-dimethylpropylcarbamoyl)benzoic acid;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-(2,2-dimethylpropyl)-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide
CID 159660961
N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
CID 11431653
N-cyclopropyl-3-[4-(2,2-dimethylpropylcarbamoyl)-2-(2-morpholin-4-ylethoxy)phenyl]-5-fluoro-4-methylbenzamide
CID 11352757
4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-1-N-methyl-3-N-(1,3-thiazol-2-yl)benzene-1,3-dicarboxamide;4-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-3-(1,3-thiazol-2-ylcarbamoyl)benzoic acid
CID 159738672
6-[5-(cyclopropylcarbamoyl)-3-fluoro-2-methylphenyl]-N-[5-[[3-[4-(2,2-dimethylpropylcarbamoyl)-2-propoxyphenyl]-5-fluoro-4-methylbenzoyl]amino]-2,4-dimethylhexan-2-yl]pyridine-3-carboxamide
CID 135294113
N-cyclopentyl-4-(3-fluoro-5-formyl-2-methylphenyl)benzamide
CID 135294028

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine?
The IUPAC name of N-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine (CID 143308752) is N-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine.
What is the SMILES notation for N-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine?
The canonical SMILES for N-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine is CC.CNCC(C)(C)C.Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C=O)cc1C(=O)NC(C)C.
What is the InChIKey of N-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine?
The InChIKey is MBPLNXBKHLGDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3.C6H15N.C2H6/c1-12(2)24-22(28)19-8-14(11-26)4-7-17(19)18-9-15(10-20(23)13(18)3)21(27)25-16-5-6-16;1-6(2,3)5-7-4;1-2/h4,7-12,16H,5-6H2,1-3H3,(H,24,28)(H,25,27);7H,5H2,1-4H3;1-2H3.
What are the key properties of N-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine?
N-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine has a molecular weight of 513.70 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-fluoro-5-[4-formyl-2-(propan-2-ylcarbamoyl)phenyl]-4-methylbenzamide;ethane;N,2,2-trimethylpropan-1-amine is sourced from PubChem (CID 143308752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).