2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride

C22H29BrClF2N3O — CID 161424713

IUPAC2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride
SMILESCl.O=C(Cc1cn(CC2CCC(F)(F)CC2)c2ccc(Br)cc12)NC1CCNCC1
InChIInChI=1S/C22H28BrF2N3O.ClH/c23-17-1-2-20-19(12-17)16(11-21(29)27-18-5-9-26-10-6-18)14-28(20)13-15-3-7-22(24,25)8-4-15;/h1-2,12,14-15,18,26H,3-11,13H2,(H,27,29);1H
InChIKeyQGAASSKDVTWLJS-UHFFFAOYSA-N
MW504.85 g/mol
LogP5.06
Rot. Bonds5

About 2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride

2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride (PubChem CID 161424713) has the molecular formula C22H29BrClF2N3O and a molecular weight of 504.85 g/mol. Its IUPAC name is 2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride.

Molecular Properties

Compound Name2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride
PubChem CID161424713
Molecular FormulaC22H29BrClF2N3O
Molecular Weight504.85 g/mol
Exact Mass503.12
IUPAC Name2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride
SMILESCl.O=C(Cc1cn(CC2CCC(F)(F)CC2)c2ccc(Br)cc12)NC1CCNCC1
InChIInChI=1S/C22H28BrF2N3O.ClH/c23-17-1-2-20-19(12-17)16(11-21(29)27-18-5-9-26-10-6-18)14-28(20)13-15-3-7-22(24,25)8-4-15;/h1-2,12,14-15,18,26H,3-11,13H2,(H,27,29);1H
InChIKeyQGAASSKDVTWLJS-UHFFFAOYSA-N
XLogP5.06
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.85
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride with MolForge

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Related Compounds

[4-[[2-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]acetyl]amino]cyclohexyl] carbamate
CID 166691590
3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 157211612
2-(5-bromo-2-methoxyphenyl)-N-piperidin-4-ylacetamide;hydrochloride
CID 119387893
[4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid
CID 166691502
4-[1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one;hydrochloride
CID 162258923
2-(4-bromo-2-fluorophenoxy)-N-piperidin-4-ylacetamide
CID 119388777
N-[[1-(cyclohexylmethyl)-5-methylindol-3-yl]methyl]-1-piperidin-4-ylmethanamine
CID 158440647
6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one
CID 121229221
3-[1-(cyclohexylmethyl)-5-fluoroindol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579632
3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579389
2-(6-bromo-4-oxoquinolin-1-yl)-N-cyclooctylacetamide
CID 100737684
2-(4-bromophenoxy)-N-piperidin-4-ylacetamide
CID 119386339

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride?
The IUPAC name of 2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride (CID 161424713) is 2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride.
What is the SMILES notation for 2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride?
The canonical SMILES for 2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride is Cl.O=C(Cc1cn(CC2CCC(F)(F)CC2)c2ccc(Br)cc12)NC1CCNCC1.
What is the InChIKey of 2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride?
The InChIKey is QGAASSKDVTWLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrF2N3O.ClH/c23-17-1-2-20-19(12-17)16(11-21(29)27-18-5-9-26-10-6-18)14-28(20)13-15-3-7-22(24,25)8-4-15;/h1-2,12,14-15,18,26H,3-11,13H2,(H,27,29);1H.
What are the key properties of 2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride?
2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride has a molecular weight of 504.85 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride is sourced from PubChem (CID 161424713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).