2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide

C33H42FN5O2 — CID 59251179

IUPAC2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
SMILES[H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNC(=O)NC(C)(C)C(=O)Nc2ccccc2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C33H42FN5O2/c1-22(2)18-28(23-12-17-29(24(19-23)20-35)37-27-15-13-25(34)14-16-27)32(3,4)21-36-31(41)39-33(5,6)30(40)38-26-10-8-7-9-11-26/h7-17,19-20,22,28,35,37H,18,21H2,1-6H3,(H,38,40)(H2,36,39,41)/b35-20+
InChIKeyWVRJAEDPDSCRJM-JEPNHJGPSA-N
MW559.73 g/mol
LogP7.44
Rot. Bonds12

About 2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide

2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide (PubChem CID 59251179) has the molecular formula C33H42FN5O2 and a molecular weight of 559.73 g/mol. Its IUPAC name is 2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide.

Molecular Properties

Compound Name2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
PubChem CID59251179
Molecular FormulaC33H42FN5O2
Molecular Weight559.73 g/mol
Exact Mass559.33
IUPAC Name2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
SMILES[H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNC(=O)NC(C)(C)C(=O)Nc2ccccc2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C33H42FN5O2/c1-22(2)18-28(23-12-17-29(24(19-23)20-35)37-27-15-13-25(34)14-16-27)32(3,4)21-36-31(41)39-33(5,6)30(40)38-26-10-8-7-9-11-26/h7-17,19-20,22,28,35,37H,18,21H2,1-6H3,(H,38,40)(H2,36,39,41)/b35-20+
InChIKeyWVRJAEDPDSCRJM-JEPNHJGPSA-N
XLogP7.44
TPSA106.11 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.73
LogP ≤ 57.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide
CID 59251112
4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 59251078
2-[[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
CID 68707640
N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
CID 143670961
4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 143670957
N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide
CID 59251134
3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide
CID 89276485
1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one
CID 89270239
1-(4-anilino-3-methanimidoylphenyl)-3-methylurea
CID 139442921
S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate
CID 89268827
1-tert-butyl-3-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2,5-trimethylhexyl]urea
CID 24936450
2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide
CID 89268745

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide?
The IUPAC name of 2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide (CID 59251179) is 2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide.
What is the SMILES notation for 2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide?
The canonical SMILES for 2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide is [H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNC(=O)NC(C)(C)C(=O)Nc2ccccc2)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide?
The InChIKey is WVRJAEDPDSCRJM-JEPNHJGPSA-N. The full InChI is InChI=1S/C33H42FN5O2/c1-22(2)18-28(23-12-17-29(24(19-23)20-35)37-27-15-13-25(34)14-16-27)32(3,4)21-36-31(41)39-33(5,6)30(40)38-26-10-8-7-9-11-26/h7-17,19-20,22,28,35,37H,18,21H2,1-6H3,(H,38,40)(H2,36,39,41)/b35-20+.
What are the key properties of 2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide?
2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide has a molecular weight of 559.73 g/mol, XLogP of 7.44, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide is sourced from PubChem (CID 59251179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).