(4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone

C31H34FN3O2 — CID 92872419

IUPAC(4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCC[C@@H](c3cccc(C(=O)N4CCN(c5ccccc5F)CC4)c3)C2)cc1
InChIInChI=1S/C31H34FN3O2/c1-2-23-12-14-24(15-13-23)30(36)35-16-6-9-27(22-35)25-7-5-8-26(21-25)31(37)34-19-17-33(18-20-34)29-11-4-3-10-28(29)32/h3-5,7-8,10-15,21,27H,2,6,9,16-20,22H2,1H3/t27-/m1/s1
InChIKeyNJXKMIWYFUYZSF-HHHXNRCGSA-N
MW499.63 g/mol
LogP5.37
Rot. Bonds5

About (4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone

(4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone (PubChem CID 92872419) has the molecular formula C31H34FN3O2 and a molecular weight of 499.63 g/mol. Its IUPAC name is (4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone
PubChem CID92872419
Molecular FormulaC31H34FN3O2
Molecular Weight499.63 g/mol
Exact Mass499.26
IUPAC Name(4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone
SMILESCCc1ccc(C(=O)N2CCC[C@@H](c3cccc(C(=O)N4CCN(c5ccccc5F)CC4)c3)C2)cc1
InChIInChI=1S/C31H34FN3O2/c1-2-23-12-14-24(15-13-23)30(36)35-16-6-9-27(22-35)25-7-5-8-26(21-25)31(37)34-19-17-33(18-20-34)29-11-4-3-10-28(29)32/h3-5,7-8,10-15,21,27H,2,6,9,16-20,22H2,1H3/t27-/m1/s1
InChIKeyNJXKMIWYFUYZSF-HHHXNRCGSA-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)-[(3R)-3-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone
CID 92872414
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
(4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone
CID 92872433
N-[(4-ethylphenyl)methyl]-3-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]benzamide
CID 92872462
3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]-N-(2-morpholin-4-ylethyl)benzamide
CID 92872421
N-[2-(cyclohexen-1-yl)ethyl]-3-[(3S)-1-(4-ethylbenzoyl)piperidin-3-yl]benzamide
CID 92872415
(4-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217763
N-ethyl-3-[3-(pyrrolidine-1-carbonyl)phenyl]piperidine-1-carboxamide
CID 50788858
3-[1-(4-ethylbenzoyl)piperidin-3-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 46333982
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

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone?
The IUPAC name of (4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone (CID 92872419) is (4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone is CCc1ccc(C(=O)N2CCC[C@@H](c3cccc(C(=O)N4CCN(c5ccccc5F)CC4)c3)C2)cc1.
What is the InChIKey of (4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone?
The InChIKey is NJXKMIWYFUYZSF-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H34FN3O2/c1-2-23-12-14-24(15-13-23)30(36)35-16-6-9-27(22-35)25-7-5-8-26(21-25)31(37)34-19-17-33(18-20-34)29-11-4-3-10-28(29)32/h3-5,7-8,10-15,21,27H,2,6,9,16-20,22H2,1H3/t27-/m1/s1.
What are the key properties of (4-ethylphenyl)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone?
(4-ethylphenyl)-[(3S)-3-[3-[4-(2-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)-[(3S)-3-[3-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 92872419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).