4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride

C31H39ClF2N2O — CID 162258923

IUPAC4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride
SMILESCc1cccc(C(CC(=O)CC2CCNCC2)c2cn(CC3CCC(F)(F)CC3)c3ccccc23)c1.Cl
InChIInChI=1S/C31H38F2N2O.ClH/c1-22-5-4-6-25(17-22)28(19-26(36)18-23-11-15-34-16-12-23)29-21-35(30-8-3-2-7-27(29)30)20-24-9-13-31(32,33)14-10-24;/h2-8,17,21,23-24,28,34H,9-16,18-20H2,1H3;1H
InChIKeyVHUXQKVBXQOJCQ-UHFFFAOYSA-N
MW529.12 g/mol
LogP7.68
Rot. Bonds8

About 4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride

4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride (PubChem CID 162258923) has the molecular formula C31H39ClF2N2O and a molecular weight of 529.12 g/mol. Its IUPAC name is 4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride.

Molecular Properties

Compound Name4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride
PubChem CID162258923
Molecular FormulaC31H39ClF2N2O
Molecular Weight529.12 g/mol
Exact Mass528.27
IUPAC Name4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride
SMILESCc1cccc(C(CC(=O)CC2CCNCC2)c2cn(CC3CCC(F)(F)CC3)c3ccccc23)c1.Cl
InChIInChI=1S/C31H38F2N2O.ClH/c1-22-5-4-6-25(17-22)28(19-26(36)18-23-11-15-34-16-12-23)29-21-35(30-8-3-2-7-27(29)30)20-24-9-13-31(32,33)14-10-24;/h2-8,17,21,23-24,28,34H,9-16,18-20H2,1H3;1H
InChIKeyVHUXQKVBXQOJCQ-UHFFFAOYSA-N
XLogP7.68
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.12
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride?
The IUPAC name of 4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride (CID 162258923) is 4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride.
What is the SMILES notation for 4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride?
The canonical SMILES for 4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride is Cc1cccc(C(CC(=O)CC2CCNCC2)c2cn(CC3CCC(F)(F)CC3)c3ccccc23)c1.Cl.
What is the InChIKey of 4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride?
The InChIKey is VHUXQKVBXQOJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N2O.ClH/c1-22-5-4-6-25(17-22)28(19-26(36)18-23-11-15-34-16-12-23)29-21-35(30-8-3-2-7-27(29)30)20-24-9-13-31(32,33)14-10-24;/h2-8,17,21,23-24,28,34H,9-16,18-20H2,1H3;1H.
What are the key properties of 4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride?
4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride has a molecular weight of 529.12 g/mol, XLogP of 7.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride is sourced from PubChem (CID 162258923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).