2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone

C24H25Cl2F3N2O — CID 58305426

IUPAC2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25Cl2F3N2O/c25-21-4-3-16(11-22(21)26)12-23(32)17-13-18(24(27,28)29)15-20(14-17)31-9-5-19(6-10-31)30-7-1-2-8-30/h3-4,11,13-15,19H,1-2,5-10,12H2
InChIKeyCKJYJCDRZHKFQX-UHFFFAOYSA-N
MW485.38 g/mol
LogP6.50
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone

2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58305426) has the molecular formula C24H25Cl2F3N2O and a molecular weight of 485.38 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58305426
Molecular FormulaC24H25Cl2F3N2O
Molecular Weight485.38 g/mol
Exact Mass484.13
IUPAC Name2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccc(Cl)c(Cl)c1)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H25Cl2F3N2O/c25-21-4-3-16(11-22(21)26)12-23(32)17-13-18(24(27,28)29)15-20(14-17)31-9-5-19(6-10-31)30-7-1-2-8-30/h3-4,11,13-15,19H,1-2,5-10,12H2
InChIKeyCKJYJCDRZHKFQX-UHFFFAOYSA-N
XLogP6.50
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.38
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-chloro-1,3-thiazol-2-yl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone
CID 58305520
N-(3,4-dichlorophenyl)-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
CID 44548539
3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 58305493
3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 44547429
2,4-dichloro-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 44548692
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)benzamide
CID 44548186
3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)benzoic acid
CID 58305424
1-[3-(4-cyclopropylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]ethanone
CID 59173624
3-fluoro-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 44547575
2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R)-3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
CID 54336776
2-[3,5-bis(trifluoromethyl)phenyl]-1-[3-(3,4-dichlorophenyl)-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]pyrrolidin-1-yl]ethanone
CID 19970066
2-(3,4-dichlorophenyl)-1-pyrrolidin-1-ylethanone
CID 10422618

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone (CID 58305426) is 2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccc(Cl)c(Cl)c1)c1cc(N2CCC(N3CCCC3)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is CKJYJCDRZHKFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2F3N2O/c25-21-4-3-16(11-22(21)26)12-23(32)17-13-18(24(27,28)29)15-20(14-17)31-9-5-19(6-10-31)30-7-1-2-8-30/h3-4,11,13-15,19H,1-2,5-10,12H2.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone?
2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 485.38 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58305426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).