3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile

C28H26Cl3N3 — CID 11455026

IUPAC3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
SMILESC[C@H](NC(c1ccc(Cl)c(Cl)c1)C(C)(C)C#N)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C28H26Cl3N3/c1-18(34-27(28(2,3)17-33)22-9-12-25(30)26(31)15-22)24(14-19-7-10-23(29)11-8-19)21-6-4-5-20(13-21)16-32/h4-13,15,18,24,27,34H,14H2,1-3H3/t18-,24+,27?/m0/s1
InChIKeyUTVDKLHPMYNZAP-UWXRRGKQSA-N
MW510.90 g/mol
LogP8.11
Rot. Bonds8

About 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile

3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile (PubChem CID 11455026) has the molecular formula C28H26Cl3N3 and a molecular weight of 510.90 g/mol. Its IUPAC name is 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
PubChem CID11455026
Molecular FormulaC28H26Cl3N3
Molecular Weight510.90 g/mol
Exact Mass509.12
IUPAC Name3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
SMILESC[C@H](NC(c1ccc(Cl)c(Cl)c1)C(C)(C)C#N)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1
InChIInChI=1S/C28H26Cl3N3/c1-18(34-27(28(2,3)17-33)22-9-12-25(30)26(31)15-22)24(14-19-7-10-23(29)11-8-19)21-6-4-5-20(13-21)16-32/h4-13,15,18,24,27,34H,14H2,1-3H3/t18-,24+,27?/m0/s1
InChIKeyUTVDKLHPMYNZAP-UWXRRGKQSA-N
XLogP8.11
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.90
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-chlorophenyl)-3-[[(1S)-2-cyano-2-methyl-1-(3-phenylphenyl)propyl]amino]butan-2-yl]benzonitrile
CID 69266280
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-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(4-imidazol-1-ylphenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile
CID 11386637
3-[3-[2-cyano-1-[[(2S,3S)-3-(3-cyanophenyl)-4-(4-iodophenyl)butan-2-yl]amino]-2-methylpropyl]phenyl]benzonitrile
CID 71094576
3-[(2S,3S)-3-[[2-cyano-2-methyl-1-(4-methylphenyl)propyl]amino]-1-(4-iodophenyl)butan-2-yl]benzonitrile
CID 71094490
3-[(2S)-4-(4-chlorophenyl)-2-[[(1S)-2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butyl]benzonitrile
CID 69448698
3-[1-(4-chlorophenyl)-3-(methylamino)butan-2-yl]benzonitrile
CID 142807526
3-[(2S,3S)-3-[[2-cyano-2-methyl-1-[4-(1H-pyrazol-5-ylamino)phenyl]propyl]amino]-1-[4-(iodomethyl)phenyl]butan-2-yl]benzonitrile
CID 89365088
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[1-(3,5-difluorophenyl)-2-hydroxy-3-methoxy-2-methylpropyl]amino]butan-2-yl]benzonitrile
CID 11167925
3-[1-(4-chlorophenyl)-3-hydroxybutan-2-yl]benzonitrile
CID 11529339
tert-butyl N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]carbamate
CID 91137010
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)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile?
The IUPAC name of 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile (CID 11455026) is 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile.
What is the SMILES notation for 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile?
The canonical SMILES for 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile is C[C@H](NC(c1ccc(Cl)c(Cl)c1)C(C)(C)C#N)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1.
What is the InChIKey of 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile?
The InChIKey is UTVDKLHPMYNZAP-UWXRRGKQSA-N. The full InChI is InChI=1S/C28H26Cl3N3/c1-18(34-27(28(2,3)17-33)22-9-12-25(30)26(31)15-22)24(14-19-7-10-23(29)11-8-19)21-6-4-5-20(13-21)16-32/h4-13,15,18,24,27,34H,14H2,1-3H3/t18-,24+,27?/m0/s1.
What are the key properties of 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile?
3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile has a molecular weight of 510.90 g/mol, XLogP of 8.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-1-(4-chlorophenyl)-3-[[2-cyano-1-(3,4-dichlorophenyl)-2-methylpropyl]amino]butan-2-yl]benzonitrile is sourced from PubChem (CID 11455026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).