4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile

C30H31F2N — CID 58699075

IUPAC4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile
SMILESC[C@@H](Cc1c(F)cc(C2CCC(CCc3ccc(C#N)cc3)CC2)cc1F)c1ccccc1
InChIInChI=1S/C30H31F2N/c1-21(25-5-3-2-4-6-25)17-28-29(31)18-27(19-30(28)32)26-15-13-23(14-16-26)8-7-22-9-11-24(20-33)12-10-22/h2-6,9-12,18-19,21,23,26H,7-8,13-17H2,1H3/t21-,23?,26?/m0/s1
InChIKeyDLJNQSPDODIZLO-ZMWWRJPQSA-N
MW443.58 g/mol
LogP8.09
Rot. Bonds7

About 4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile

4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile (PubChem CID 58699075) has the molecular formula C30H31F2N and a molecular weight of 443.58 g/mol. Its IUPAC name is 4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile
PubChem CID58699075
Molecular FormulaC30H31F2N
Molecular Weight443.58 g/mol
Exact Mass443.24
IUPAC Name4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile
SMILESC[C@@H](Cc1c(F)cc(C2CCC(CCc3ccc(C#N)cc3)CC2)cc1F)c1ccccc1
InChIInChI=1S/C30H31F2N/c1-21(25-5-3-2-4-6-25)17-28-29(31)18-27(19-30(28)32)26-15-13-23(14-16-26)8-7-22-9-11-24(20-33)12-10-22/h2-6,9-12,18-19,21,23,26H,7-8,13-17H2,1H3/t21-,23?,26?/m0/s1
InChIKeyDLJNQSPDODIZLO-ZMWWRJPQSA-N
XLogP8.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.58
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,3-difluoro-5-[4-[2-(4-fluorophenyl)ethyl]cyclohexyl]-2-[(2R)-2-phenylpropyl]benzene
CID 58699300
1,3-difluoro-5-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene
CID 58698580
1,3-difluoro-2-[(2R)-2-phenylpropyl]-5-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzene
CID 58698060
4-[4-[2-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]ethyl]phenyl]benzonitrile
CID 58698636
1,2,3-trifluoro-5-[2-[4-[4-(2-phenylpropyl)phenyl]cyclohexyl]ethyl]benzene
CID 21052402
1,3-difluoro-5-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]-2-[(2S)-2-phenylpropyl]benzene
CID 58698259
5-[4-(4-chlorophenyl)cyclohexyl]-1,3-difluoro-2-[(2R)-2-phenylpropyl]benzene
CID 58698585
2,6-difluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 58698419
2,6-difluoro-4-[2-[4-[4-[(2S)-2-phenylpropyl]cyclohexyl]phenyl]ethyl]benzonitrile
CID 58699182
1-ethoxy-4-[2-[4-[4-[(2R)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzene
CID 58699027
2-fluoro-4-[4-[2-[4-[(2S)-2-phenylpropyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 58699021
4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzonitrile
CID 67894424

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile (CID 58699075) is 4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile is C[C@@H](Cc1c(F)cc(C2CCC(CCc3ccc(C#N)cc3)CC2)cc1F)c1ccccc1.
What is the InChIKey of 4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile?
The InChIKey is DLJNQSPDODIZLO-ZMWWRJPQSA-N. The full InChI is InChI=1S/C30H31F2N/c1-21(25-5-3-2-4-6-25)17-28-29(31)18-27(19-30(28)32)26-15-13-23(14-16-26)8-7-22-9-11-24(20-33)12-10-22/h2-6,9-12,18-19,21,23,26H,7-8,13-17H2,1H3/t21-,23?,26?/m0/s1.
What are the key properties of 4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile?
4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile has a molecular weight of 443.58 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3,5-difluoro-4-[(2S)-2-phenylpropyl]phenyl]cyclohexyl]ethyl]benzonitrile is sourced from PubChem (CID 58699075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).