5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide

C30H26FN3O3S — CID 11398402

IUPAC5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CO)Cc2ccsc2)cc(-c2ccccc2C#N)c1)c1ccc(F)cc1
InChIInChI=1S/C30H26FN3O3S/c1-19(21-6-8-26(31)9-7-21)33-29(36)24-13-23(28-5-3-2-4-22(28)16-32)14-25(15-24)30(37)34-27(17-35)12-20-10-11-38-18-20/h2-11,13-15,18-19,27,35H,12,17H2,1H3,(H,33,36)(H,34,37)/t19-,27+/m1/s1
InChIKeyBQBYUCSWKFLQJY-WINIVTDRSA-N
MW527.62 g/mol
LogP5.25
Rot. Bonds9

About 5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide

5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide (PubChem CID 11398402) has the molecular formula C30H26FN3O3S and a molecular weight of 527.62 g/mol. Its IUPAC name is 5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide
PubChem CID11398402
Molecular FormulaC30H26FN3O3S
Molecular Weight527.62 g/mol
Exact Mass527.17
IUPAC Name5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide
SMILESC[C@@H](NC(=O)c1cc(C(=O)N[C@H](CO)Cc2ccsc2)cc(-c2ccccc2C#N)c1)c1ccc(F)cc1
InChIInChI=1S/C30H26FN3O3S/c1-19(21-6-8-26(31)9-7-21)33-29(36)24-13-23(28-5-3-2-4-22(28)16-32)14-25(15-24)30(37)34-27(17-35)12-20-10-11-38-18-20/h2-11,13-15,18-19,27,35H,12,17H2,1H3,(H,33,36)(H,34,37)/t19-,27+/m1/s1
InChIKeyBQBYUCSWKFLQJY-WINIVTDRSA-N
XLogP5.25
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-cyanophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]benzamide
CID 141117062
methyl 3-(2-cyanophenyl)-5-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 59297720
3-(2-cyanophenyl)-N-[1-(4-fluorophenyl)ethyl]-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)benzamide
CID 42632721
3-N-[(2R)-1-[[(2S)-1-[(4-aminophenyl)methylamino]-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-cyanophenyl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59361274
5-(2-carbamoylphenyl)-1-N-[1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-3-phenylpropan-2-yl]benzene-1,3-dicarboxamide
CID 11319913
5-(2-cyanophenyl)-3-N-[(2S)-1-[[1-[[(2S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 143299889
5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59361154
2-(2-cyanophenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2562613
N-[1-(4-fluorophenyl)ethyl]-5-iodothiophene-3-carboxamide
CID 78948691
1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
CID 102400382
3,5-difluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 43906716
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
CID 94755950

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide?
The IUPAC name of 5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide (CID 11398402) is 5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide is C[C@@H](NC(=O)c1cc(C(=O)N[C@H](CO)Cc2ccsc2)cc(-c2ccccc2C#N)c1)c1ccc(F)cc1.
What is the InChIKey of 5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide?
The InChIKey is BQBYUCSWKFLQJY-WINIVTDRSA-N. The full InChI is InChI=1S/C30H26FN3O3S/c1-19(21-6-8-26(31)9-7-21)33-29(36)24-13-23(28-5-3-2-4-22(28)16-32)14-25(15-24)30(37)34-27(17-35)12-20-10-11-38-18-20/h2-11,13-15,18-19,27,35H,12,17H2,1H3,(H,33,36)(H,34,37)/t19-,27+/m1/s1.
What are the key properties of 5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide?
5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide has a molecular weight of 527.62 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanophenyl)-1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 11398402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).