2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide

C32H36F2N4O — CID 142248033

IUPAC2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide
SMILESCCCC(CC)N1CCC(NCC(=O)Nc2cc(F)cc(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C32H36F2N4O/c1-3-6-30(4-2)38-15-13-32(14-16-38,36-22-31(39)37-29-19-27(33)18-28(34)20-29)26-11-9-24(10-12-26)25-8-5-7-23(17-25)21-35/h5,7-12,17-20,30,36H,3-4,6,13-16,22H2,1-2H3,(H,37,39)
InChIKeyLNVABAKBUSFGLT-UHFFFAOYSA-N
MW530.66 g/mol
LogP6.60
Rot. Bonds10

About 2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide

2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide (PubChem CID 142248033) has the molecular formula C32H36F2N4O and a molecular weight of 530.66 g/mol. Its IUPAC name is 2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide
PubChem CID142248033
Molecular FormulaC32H36F2N4O
Molecular Weight530.66 g/mol
Exact Mass530.29
IUPAC Name2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide
SMILESCCCC(CC)N1CCC(NCC(=O)Nc2cc(F)cc(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C32H36F2N4O/c1-3-6-30(4-2)38-15-13-32(14-16-38,36-22-31(39)37-29-19-27(33)18-28(34)20-29)26-11-9-24(10-12-26)25-8-5-7-23(17-25)21-35/h5,7-12,17-20,30,36H,3-4,6,13-16,22H2,1-2H3,(H,37,39)
InChIKeyLNVABAKBUSFGLT-UHFFFAOYSA-N
XLogP6.60
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.66
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide?
The IUPAC name of 2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide (CID 142248033) is 2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide.
What is the SMILES notation for 2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide?
The canonical SMILES for 2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide is CCCC(CC)N1CCC(NCC(=O)Nc2cc(F)cc(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide?
The InChIKey is LNVABAKBUSFGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F2N4O/c1-3-6-30(4-2)38-15-13-32(14-16-38,36-22-31(39)37-29-19-27(33)18-28(34)20-29)26-11-9-24(10-12-26)25-8-5-7-23(17-25)21-35/h5,7-12,17-20,30,36H,3-4,6,13-16,22H2,1-2H3,(H,37,39).
What are the key properties of 2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide?
2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide has a molecular weight of 530.66 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(3-cyanophenyl)phenyl]-1-hexan-3-ylpiperidin-4-yl]amino]-N-(3,5-difluorophenyl)acetamide is sourced from PubChem (CID 142248033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).