3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile

C27H23IN4 — CID 71094488

IUPAC3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile
SMILESC[C@H](NC(CC#N)c1ccc(C#N)cc1)[C@@H](Cc1ccc(I)cc1)c1cccc(C#N)c1
InChIInChI=1S/C27H23IN4/c1-19(32-27(13-14-29)23-9-5-21(17-30)6-10-23)26(16-20-7-11-25(28)12-8-20)24-4-2-3-22(15-24)18-31/h2-12,15,19,26-27,32H,13,16H2,1H3/t19-,26+,27?/m0/s1
InChIKeyPZQKRCFMTTZBKZ-TWUNHGOMSA-N
MW530.41 g/mol
LogP5.99
Rot. Bonds8

About 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile

3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile (PubChem CID 71094488) has the molecular formula C27H23IN4 and a molecular weight of 530.41 g/mol. Its IUPAC name is 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile
PubChem CID71094488
Molecular FormulaC27H23IN4
Molecular Weight530.41 g/mol
Exact Mass530.10
IUPAC Name3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile
SMILESC[C@H](NC(CC#N)c1ccc(C#N)cc1)[C@@H](Cc1ccc(I)cc1)c1cccc(C#N)c1
InChIInChI=1S/C27H23IN4/c1-19(32-27(13-14-29)23-9-5-21(17-30)6-10-23)26(16-20-7-11-25(28)12-8-20)24-4-2-3-22(15-24)18-31/h2-12,15,19,26-27,32H,13,16H2,1H3/t19-,26+,27?/m0/s1
InChIKeyPZQKRCFMTTZBKZ-TWUNHGOMSA-N
XLogP5.99
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.41
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
CID 89365076
3-[(2S,3S)-3-[[2-cyano-1-(4-fluorophenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
CID 89365018
3-[(2S,3S)-3-[[2-cyano-1-(4-methylsulfanylphenyl)ethyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
CID 89365036
3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile
CID 71094490
3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile
CID 71094576
3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
CID 11455026
3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile
CID 154648359
3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
CID 11529339
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-2-methyl-1-(4-pyrrol-1-ylphenyl)propyl]amino]butan-2-yl]benzonitrile
CID 11409572
3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile
CID 69266280
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile?
The IUPAC name of 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile (CID 71094488) is 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile.
What is the SMILES notation for 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile?
The canonical SMILES for 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile is C[C@H](NC(CC#N)c1ccc(C#N)cc1)[C@@H](Cc1ccc(I)cc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile?
The InChIKey is PZQKRCFMTTZBKZ-TWUNHGOMSA-N. The full InChI is InChI=1S/C27H23IN4/c1-19(32-27(13-14-29)23-9-5-21(17-30)6-10-23)26(16-20-7-11-25(28)12-8-20)24-4-2-3-22(15-24)18-31/h2-12,15,19,26-27,32H,13,16H2,1H3/t19-,26+,27?/m0/s1.
What are the key properties of 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile?
3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile has a molecular weight of 530.41 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-3-[[2-cyano-1-(4-cyanophenyl)ethyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile is sourced from PubChem (CID 71094488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).