N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide

C30H30FN3OS — CID 59251134

IUPACN-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide
SMILES[H]/N=C/c1cc([C@@H](c2ccccc2)C(C)(C)CNC(=O)Cc2cccs2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C30H30FN3OS/c1-30(2,20-33-28(35)18-26-9-6-16-36-26)29(21-7-4-3-5-8-21)22-10-15-27(23(17-22)19-32)34-25-13-11-24(31)12-14-25/h3-17,19,29,32,34H,18,20H2,1-2H3,(H,33,35)/b32-19+/t29-/m1/s1
InChIKeyCZRNKXIWBWHGIC-RWGCQLDOSA-N
MW499.66 g/mol
LogP7.15
Rot. Bonds10

About N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide

N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide (PubChem CID 59251134) has the molecular formula C30H30FN3OS and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide
PubChem CID59251134
Molecular FormulaC30H30FN3OS
Molecular Weight499.66 g/mol
Exact Mass499.21
IUPAC NameN-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide
SMILES[H]/N=C/c1cc([C@@H](c2ccccc2)C(C)(C)CNC(=O)Cc2cccs2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C30H30FN3OS/c1-30(2,20-33-28(35)18-26-9-6-16-36-26)29(21-7-4-3-5-8-21)22-10-15-27(23(17-22)19-32)34-25-13-11-24(31)12-14-25/h3-17,19,29,32,34H,18,20H2,1-2H3,(H,33,35)/b32-19+/t29-/m1/s1
InChIKeyCZRNKXIWBWHGIC-RWGCQLDOSA-N
XLogP7.15
TPSA64.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide
CID 59251112
3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide
CID 89276485
N-(2-hydroxy-2-phenylpropyl)-2-thiophen-2-ylacetamide
CID 110663974
2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide
CID 89268745
N-[2-(6-fluoro-1H-indol-3-yl)-2-methylpropyl]-2-thiophen-2-ylacetamide
CID 113084455
5-ethyl-N-(4-fluorophenyl)-2-methanimidoyl-4-prop-1-en-2-ylaniline
CID 144586602
N-[6-(4-fluoroanilino)-3-pyridinyl]-2-thiophen-2-ylacetamide
CID 113018323
N-[2-hydroxy-2-(4-phenylphenyl)propyl]-2-thiophen-2-ylacetamide
CID 71781806
methyl 2-phenyl-2-[(2-thiophen-2-ylacetyl)amino]acetate
CID 62109356
N-[3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenylpropyl]-3,3-dimethylbutanamide
CID 68708258

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide (CID 59251134) is N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide is [H]/N=C/c1cc([C@@H](c2ccccc2)C(C)(C)CNC(=O)Cc2cccs2)ccc1Nc1ccc(F)cc1.
What is the InChIKey of N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide?
The InChIKey is CZRNKXIWBWHGIC-RWGCQLDOSA-N. The full InChI is InChI=1S/C30H30FN3OS/c1-30(2,20-33-28(35)18-26-9-6-16-36-26)29(21-7-4-3-5-8-21)22-10-15-27(23(17-22)19-32)34-25-13-11-24(31)12-14-25/h3-17,19,29,32,34H,18,20H2,1-2H3,(H,33,35)/b32-19+/t29-/m1/s1.
What are the key properties of N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide?
N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide has a molecular weight of 499.66 g/mol, XLogP of 7.15, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 59251134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).