(4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone

C31H34FN3O2 — CID 92872414

IUPAC(4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCC[C@H](c3cccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3)C2)cc1
InChIInChI=1S/C31H34FN3O2/c1-2-23-8-10-24(11-9-23)30(36)35-16-4-7-27(22-35)25-5-3-6-26(21-25)31(37)34-19-17-33(18-20-34)29-14-12-28(32)13-15-29/h3,5-6,8-15,21,27H,2,4,7,16-20,22H2,1H3/t27-/m0/s1
InChIKeyVZLCQRIOBZJMMW-MHZLTWQESA-N
MW499.63 g/mol
LogP5.37
Rot. Bonds5

About (4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone

(4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone (PubChem CID 92872414) has the molecular formula C31H34FN3O2 and a molecular weight of 499.63 g/mol. Its IUPAC name is (4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone
PubChem CID92872414
Molecular FormulaC31H34FN3O2
Molecular Weight499.63 g/mol
Exact Mass499.26
IUPAC Name(4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCC[C@H](c3cccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3)C2)cc1
InChIInChI=1S/C31H34FN3O2/c1-2-23-8-10-24(11-9-23)30(36)35-16-4-7-27(22-35)25-5-3-6-26(21-25)31(37)34-19-17-33(18-20-34)29-14-12-28(32)13-15-29/h3,5-6,8-15,21,27H,2,4,7,16-20,22H2,1H3/t27-/m0/s1
InChIKeyVZLCQRIOBZJMMW-MHZLTWQESA-N
XLogP5.37
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.63
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone
CID 92872419
(4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone
CID 92872433
N-cyclopentyl-3-[1-(4-ethylbenzoyl)piperidin-3-yl]benzamide
CID 46333971
N-cyclopentyl-3-[(3R)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide
CID 92872382
N-[(4-ethylphenyl)methyl]-3-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 92872462
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
N-ethyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50788858
3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 92872421
N-ethyl-3-[3-(4-methylpiperazine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50788874
3-[3-(azepane-1-carbonyl)phenyl]-N-ethylpiperidine-1-carboxamide
CID 46334239
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 17050565

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone?
The IUPAC name of (4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone (CID 92872414) is (4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone is CCc1ccc(C(=O)N2CCC[C@H](c3cccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3)C2)cc1.
What is the InChIKey of (4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone?
The InChIKey is VZLCQRIOBZJMMW-MHZLTWQESA-N. The full InChI is InChI=1S/C31H34FN3O2/c1-2-23-8-10-24(11-9-23)30(36)35-16-4-7-27(22-35)25-5-3-6-26(21-25)31(37)34-19-17-33(18-20-34)29-14-12-28(32)13-15-29/h3,5-6,8-15,21,27H,2,4,7,16-20,22H2,1H3/t27-/m0/s1.
What are the key properties of (4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone?
(4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone has a molecular weight of 499.63 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 92872414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).