4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one

C34H35F2NO — CID 91283762

IUPAC4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one
SMILESCc1cc(C2=C(CCCC(=O)c3ccccc3)CCC=C2)ccc1C1CNCCC1c1cc(F)cc(F)c1
InChIInChI=1S/C34H35F2NO/c1-23-18-26(31-12-6-5-8-24(31)11-7-13-34(38)25-9-3-2-4-10-25)14-15-30(23)33-22-37-17-16-32(33)27-19-28(35)21-29(36)20-27/h2-4,6,9-10,12,14-15,18-21,32-33,37H,5,7-8,11,13,16-17,22H2,1H3
InChIKeyOIUBKXJBCUEZDP-UHFFFAOYSA-N
MW511.66 g/mol
LogP8.29
Rot. Bonds8

About 4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one

4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one (PubChem CID 91283762) has the molecular formula C34H35F2NO and a molecular weight of 511.66 g/mol. Its IUPAC name is 4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one
PubChem CID91283762
Molecular FormulaC34H35F2NO
Molecular Weight511.66 g/mol
Exact Mass511.27
IUPAC Name4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one
SMILESCc1cc(C2=C(CCCC(=O)c3ccccc3)CCC=C2)ccc1C1CNCCC1c1cc(F)cc(F)c1
InChIInChI=1S/C34H35F2NO/c1-23-18-26(31-12-6-5-8-24(31)11-7-13-34(38)25-9-3-2-4-10-25)14-15-30(23)33-22-37-17-16-32(33)27-19-28(35)21-29(36)20-27/h2-4,6,9-10,12,14-15,18-21,32-33,37H,5,7-8,11,13,16-17,22H2,1H3
InChIKeyOIUBKXJBCUEZDP-UHFFFAOYSA-N
XLogP8.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one?
The IUPAC name of 4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one (CID 91283762) is 4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one.
What is the SMILES notation for 4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one?
The canonical SMILES for 4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one is Cc1cc(C2=C(CCCC(=O)c3ccccc3)CCC=C2)ccc1C1CNCCC1c1cc(F)cc(F)c1.
What is the InChIKey of 4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one?
The InChIKey is OIUBKXJBCUEZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2NO/c1-23-18-26(31-12-6-5-8-24(31)11-7-13-34(38)25-9-3-2-4-10-25)14-15-30(23)33-22-37-17-16-32(33)27-19-28(35)21-29(36)20-27/h2-4,6,9-10,12,14-15,18-21,32-33,37H,5,7-8,11,13,16-17,22H2,1H3.
What are the key properties of 4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one?
4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one has a molecular weight of 511.66 g/mol, XLogP of 8.29, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[4-(3,5-difluorophenyl)piperidin-3-yl]-3-methylphenyl]cyclohexa-1,3-dien-1-yl]-1-phenylbutan-1-one is sourced from PubChem (CID 91283762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).