[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride

C23H29Cl2F2N3O — CID 171324934

IUPAC[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccccc1CC1CCNC1)N1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H27F2N3O.2ClH/c24-21-6-5-18(14-22(21)25)16-27-9-11-28(12-10-27)23(29)20-4-2-1-3-19(20)13-17-7-8-26-15-17;;/h1-6,14,17,26H,7-13,15-16H2;2*1H
InChIKeyQOVAAWGFEYHQFV-UHFFFAOYSA-N
MW472.41 g/mol
LogP3.92
Rot. Bonds5

About [4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride

[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride (PubChem CID 171324934) has the molecular formula C23H29Cl2F2N3O and a molecular weight of 472.41 g/mol. Its IUPAC name is [4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride
PubChem CID171324934
Molecular FormulaC23H29Cl2F2N3O
Molecular Weight472.41 g/mol
Exact Mass471.17
IUPAC Name[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride
SMILESCl.Cl.O=C(c1ccccc1CC1CCNC1)N1CCN(Cc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H27F2N3O.2ClH/c24-21-6-5-18(14-22(21)25)16-27-9-11-28(12-10-27)23(29)20-4-2-1-3-19(20)13-17-7-8-26-15-17;;/h1-6,14,17,26H,7-13,15-16H2;2*1H
InChIKeyQOVAAWGFEYHQFV-UHFFFAOYSA-N
XLogP3.92
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopentyl-4-[2-(pyrrolidin-3-ylmethyl)benzoyl]piperazin-2-one
CID 166612327
[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-[2-[(3S)-pyrrolidin-3-yl]phenyl]methanone
CID 95880904
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(2-pyrrolidin-3-ylphenyl)methanone;dihydrochloride
CID 154894827
N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 119857425
(3,4-difluorophenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone;hydrochloride
CID 119930484
7,8-dihydro-5H-1,6-naphthyridin-6-yl-[2-fluoro-5-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride
CID 171325716
(3,4-difluorophenyl)-[4-(piperidin-4-ylmethyl)piperazin-1-yl]methanone
CID 119930485
(2-chlorophenyl)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325396
3-cyclopentyl-1-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 78857174
4-[1-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]piperidin-4-yl]-1-methylpyridin-2-one;hydrochloride
CID 171707965
9-[2-fluoro-5-(pyrrolidin-3-ylmethyl)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one;hydrochloride
CID 171711095
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(2-fluorophenyl)methanone;oxalic acid
CID 648267

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride (CID 171324934) is [4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride is Cl.Cl.O=C(c1ccccc1CC1CCNC1)N1CCN(Cc2ccc(F)c(F)c2)CC1.
What is the InChIKey of [4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
The InChIKey is QOVAAWGFEYHQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O.2ClH/c24-21-6-5-18(14-22(21)25)16-27-9-11-28(12-10-27)23(29)20-4-2-1-3-19(20)13-17-7-8-26-15-17;;/h1-6,14,17,26H,7-13,15-16H2;2*1H.
What are the key properties of [4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride?
[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride has a molecular weight of 472.41 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]-[2-(pyrrolidin-3-ylmethyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 171324934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).