2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone

C33H45ClFN3O3 — CID 67752340

IUPAC2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone
SMILESCOc1ccc([C@@]2(CCN3CCN(C4CCCCC4)CC3)CCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1OC
InChIInChI=1S/C33H45ClFN3O3/c1-40-30-13-12-25(22-31(30)41-2)33(15-17-36-18-20-37(21-19-36)26-8-4-3-5-9-26)14-7-16-38(24-33)32(39)23-27-28(34)10-6-11-29(27)35/h6,10-13,22,26H,3-5,7-9,14-21,23-24H2,1-2H3/t33-/m1/s1
InChIKeyQKFBPHIJJWKOFD-MGBGTMOVSA-N
MW586.19 g/mol
LogP5.94
Rot. Bonds9

About 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone (PubChem CID 67752340) has the molecular formula C33H45ClFN3O3 and a molecular weight of 586.19 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone
PubChem CID67752340
Molecular FormulaC33H45ClFN3O3
Molecular Weight586.19 g/mol
Exact Mass585.31
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone
SMILESCOc1ccc([C@@]2(CCN3CCN(C4CCCCC4)CC3)CCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1OC
InChIInChI=1S/C33H45ClFN3O3/c1-40-30-13-12-25(22-31(30)41-2)33(15-17-36-18-20-37(21-19-36)26-8-4-3-5-9-26)14-7-16-38(24-33)32(39)23-27-28(34)10-6-11-29(27)35/h6,10-13,22,26H,3-5,7-9,14-21,23-24H2,1-2H3/t33-/m1/s1
InChIKeyQKFBPHIJJWKOFD-MGBGTMOVSA-N
XLogP5.94
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.19
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(4-methylphenyl)azepan-1-yl]ethanone
CID 22866279
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]ethanone
CID 54373145
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]ethanone
CID 22866243
2-(2-chloro-6-fluorophenyl)-1-[3-(3,4-difluorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
CID 67752581
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-(3,4-diethylphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]ethanone
CID 67752337
1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 22866265
1-[(3S)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 67752311
2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-diethoxyphenyl)piperidin-1-yl]ethanone
CID 162547432
1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)piperidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 67752166
1-[3-(3,4-dimethoxyphenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 19970142
2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethylphenyl)azepan-1-yl]ethanone
CID 162547439
1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dichlorophenyl)pyrrolidin-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
CID 54025867

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone (CID 67752340) is 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone is COc1ccc([C@@]2(CCN3CCN(C4CCCCC4)CC3)CCCN(C(=O)Cc3c(F)cccc3Cl)C2)cc1OC.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone?
The InChIKey is QKFBPHIJJWKOFD-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H45ClFN3O3/c1-40-30-13-12-25(22-31(30)41-2)33(15-17-36-18-20-37(21-19-36)26-8-4-3-5-9-26)14-7-16-38(24-33)32(39)23-27-28(34)10-6-11-29(27)35/h6,10-13,22,26H,3-5,7-9,14-21,23-24H2,1-2H3/t33-/m1/s1.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone has a molecular weight of 586.19 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[(3S)-3-[2-(4-cyclohexylpiperazin-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 67752340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).