3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide

C28H27F2N3O — CID 20608990

IUPAC3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide
SMILESCC(CC1(c2ccc(-c3cccc(C#N)c3)cc2)CCNCC1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C28H27F2N3O/c1-19(27(34)33-24-9-10-25(29)26(30)16-24)17-28(11-13-32-14-12-28)23-7-5-21(6-8-23)22-4-2-3-20(15-22)18-31/h2-10,15-16,19,32H,11-14,17H2,1H3,(H,33,34)
InChIKeyVPVIRYCEFLNFRJ-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.79
Rot. Bonds6

About 3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide

3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide (PubChem CID 20608990) has the molecular formula C28H27F2N3O and a molecular weight of 459.54 g/mol. Its IUPAC name is 3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide.

Molecular Properties

Compound Name3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide
PubChem CID20608990
Molecular FormulaC28H27F2N3O
Molecular Weight459.54 g/mol
Exact Mass459.21
IUPAC Name3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide
SMILESCC(CC1(c2ccc(-c3cccc(C#N)c3)cc2)CCNCC1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C28H27F2N3O/c1-19(27(34)33-24-9-10-25(29)26(30)16-24)17-28(11-13-32-14-12-28)23-7-5-21(6-8-23)22-4-2-3-20(15-22)18-31/h2-10,15-16,19,32H,11-14,17H2,1H3,(H,33,34)
InChIKeyVPVIRYCEFLNFRJ-UHFFFAOYSA-N
XLogP5.79
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 70906882
4-N-(3-cyanophenyl)-1-N-(3,4-difluorophenyl)cyclohexane-1,4-dicarboxamide
CID 109151170
N-(3-cyanophenyl)-3-(ethylamino)-2-methylpropanamide
CID 62853412
N-[1-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-2-cyclopropylethyl]-2-(3,5-difluorophenyl)acetamide
CID 22490348
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-(3-cyanophenyl)urea
CID 113214561
4-amino-N-(3,4-difluorophenyl)-2-methylbutanamide
CID 80542126
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3-cyano-N-[2-(3,4-difluoroanilino)-2-oxoethyl]benzamide
CID 7930152
6-(3-cyanophenyl)-N-(4-fluoro-3-methylphenyl)-1'-methylspiro[2H-indole-3,4'-piperidine]-1-carboxamide
CID 142179808
2-[3-(3-cyanophenyl)phenyl]-N-[4-(2-methyl-4-pyridinyl)phenyl]propanamide
CID 67309019
3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile
CID 143014568
1-(3,4-difluorophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide?
The IUPAC name of 3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide (CID 20608990) is 3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide.
What is the SMILES notation for 3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide?
The canonical SMILES for 3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide is CC(CC1(c2ccc(-c3cccc(C#N)c3)cc2)CCNCC1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide?
The InChIKey is VPVIRYCEFLNFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N3O/c1-19(27(34)33-24-9-10-25(29)26(30)16-24)17-28(11-13-32-14-12-28)23-7-5-21(6-8-23)22-4-2-3-20(15-22)18-31/h2-10,15-16,19,32H,11-14,17H2,1H3,(H,33,34).
What are the key properties of 3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide?
3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide has a molecular weight of 459.54 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]-N-(3,4-difluorophenyl)-2-methylpropanamide is sourced from PubChem (CID 20608990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).