3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile

C29H30F2N2O — CID 143047046

IUPAC3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile
SMILESCc1ccc(C[C@@H](c2cccc(C#N)c2)[C@H](C)NC(c2cc(F)cc(F)c2)C2(O)CCC2)cc1
InChIInChI=1S/C29H30F2N2O/c1-19-7-9-21(10-8-19)14-27(23-6-3-5-22(13-23)18-32)20(2)33-28(29(34)11-4-12-29)24-15-25(30)17-26(31)16-24/h3,5-10,13,15-17,20,27-28,33-34H,4,11-12,14H2,1-2H3/t20-,27+,28?/m0/s1
InChIKeyCAIYSFANNIVGJS-WKDKRSGCSA-N
MW460.57 g/mol
LogP6.11
Rot. Bonds8

About 3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile

3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile (PubChem CID 143047046) has the molecular formula C29H30F2N2O and a molecular weight of 460.57 g/mol. Its IUPAC name is 3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile
PubChem CID143047046
Molecular FormulaC29H30F2N2O
Molecular Weight460.57 g/mol
Exact Mass460.23
IUPAC Name3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile
SMILESCc1ccc(C[C@@H](c2cccc(C#N)c2)[C@H](C)NC(c2cc(F)cc(F)c2)C2(O)CCC2)cc1
InChIInChI=1S/C29H30F2N2O/c1-19-7-9-21(10-8-19)14-27(23-6-3-5-22(13-23)18-32)20(2)33-28(29(34)11-4-12-29)24-15-25(30)17-26(31)16-24/h3,5-10,13,15-17,20,27-28,33-34H,4,11-12,14H2,1-2H3/t20-,27+,28?/m0/s1
InChIKeyCAIYSFANNIVGJS-WKDKRSGCSA-N
XLogP6.11
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile?
The IUPAC name of 3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile (CID 143047046) is 3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile.
What is the SMILES notation for 3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile?
The canonical SMILES for 3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile is Cc1ccc(C[C@@H](c2cccc(C#N)c2)[C@H](C)NC(c2cc(F)cc(F)c2)C2(O)CCC2)cc1.
What is the InChIKey of 3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile?
The InChIKey is CAIYSFANNIVGJS-WKDKRSGCSA-N. The full InChI is InChI=1S/C29H30F2N2O/c1-19-7-9-21(10-8-19)14-27(23-6-3-5-22(13-23)18-32)20(2)33-28(29(34)11-4-12-29)24-15-25(30)17-26(31)16-24/h3,5-10,13,15-17,20,27-28,33-34H,4,11-12,14H2,1-2H3/t20-,27+,28?/m0/s1.
What are the key properties of 3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile?
3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile has a molecular weight of 460.57 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-3-[[(3,5-difluorophenyl)-(1-hydroxycyclobutyl)methyl]amino]-1-(4-methylphenyl)butan-2-yl]benzonitrile is sourced from PubChem (CID 143047046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).