[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone

C23H27F2N3O — CID 96580820

IUPAC[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone
SMILESCN1CC[C@H](C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H27F2N3O/c1-26-11-10-19(16-26)23(29)28-14-12-27(13-15-28)22(17-2-6-20(24)7-3-17)18-4-8-21(25)9-5-18/h2-9,19,22H,10-16H2,1H3/t19-/m0/s1
InChIKeyNEVMYYPOQNWVLY-IBGZPJMESA-N
MW399.49 g/mol
LogP3.15
Rot. Bonds4

About [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone

[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone (PubChem CID 96580820) has the molecular formula C23H27F2N3O and a molecular weight of 399.49 g/mol. Its IUPAC name is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone
PubChem CID96580820
Molecular FormulaC23H27F2N3O
Molecular Weight399.49 g/mol
Exact Mass399.21
IUPAC Name[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone
SMILESCN1CC[C@H](C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H27F2N3O/c1-26-11-10-19(16-26)23(29)28-14-12-27(13-15-28)22(17-2-6-20(24)7-3-17)18-4-8-21(25)9-5-18/h2-9,19,22H,10-16H2,1H3/t19-/m0/s1
InChIKeyNEVMYYPOQNWVLY-IBGZPJMESA-N
XLogP3.15
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-cyclohexylmethanone;hydrochloride
CID 155894968
[4-(2-fluorobenzoyl)piperazin-1-yl]-(1-methylpyrrolidin-3-yl)methanone
CID 142266464
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluorophenyl)acetonitrile
CID 110349596
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 30290633
1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone
CID 31383484
1-[(4-bromophenyl)-(4-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 5027825
methyl 4-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]benzoate
CID 24550836
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(2R,5S)-1-ethyl-5-phenylpyrrolidin-2-yl]methanone
CID 10278043
1-[(4-fluorophenyl)-phenylmethyl]-4-methylpiperazine
CID 67474730
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
N-[2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 31605288

Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone?
The IUPAC name of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone (CID 96580820) is [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone?
The canonical SMILES for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone is CN1CC[C@H](C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1.
What is the InChIKey of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone?
The InChIKey is NEVMYYPOQNWVLY-IBGZPJMESA-N. The full InChI is InChI=1S/C23H27F2N3O/c1-26-11-10-19(16-26)23(29)28-14-12-27(13-15-28)22(17-2-6-20(24)7-3-17)18-4-8-21(25)9-5-18/h2-9,19,22H,10-16H2,1H3/t19-/m0/s1.
What are the key properties of [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone?
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone has a molecular weight of 399.49 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 96580820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).