2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

C28H37FN4O3 — CID 28959943

IUPAC2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccc(F)cc4)CC3)C2)cc1
InChIInChI=1S/C28H37FN4O3/c1-30(2)25-7-3-21(4-8-25)28(36)33-14-12-22(19-27(34)35)23(20-33)11-13-31-15-17-32(18-16-31)26-9-5-24(29)6-10-26/h3-10,22-23H,11-20H2,1-2H3,(H,34,35)/t22-,23-/m0/s1
InChIKeyOOITXJPUGQDJSK-GOTSBHOMSA-N
MW496.63 g/mol
LogP3.66
Rot. Bonds8

About 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 28959943) has the molecular formula C28H37FN4O3 and a molecular weight of 496.63 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID28959943
Molecular FormulaC28H37FN4O3
Molecular Weight496.63 g/mol
Exact Mass496.28
IUPAC Name2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccc(F)cc4)CC3)C2)cc1
InChIInChI=1S/C28H37FN4O3/c1-30(2)25-7-3-21(4-8-25)28(36)33-14-12-22(19-27(34)35)23(20-33)11-13-31-15-17-32(18-16-31)26-9-5-24(29)6-10-26/h3-10,22-23H,11-20H2,1-2H3,(H,34,35)/t22-,23-/m0/s1
InChIKeyOOITXJPUGQDJSK-GOTSBHOMSA-N
XLogP3.66
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid with MolForge

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Related Compounds

1-[4-(4-Benzoyl-piperazin-1-yl)-3-fluoro-phenyl]-butan-1-one
CID 613152
4-{4-[4-(4-Fluorobenzoyl)phenyl]-1-piperazinyl}-4-oxobutanoic acid
CID 1259261
1-{3-Fluoro-4-[4-(phenylacetyl)-1-piperazinyl]phenyl}-1-propanone
CID 1290001
1-[4-(4-Acetyl-2-fluorophenyl)piperazin-1-yl]-2-phenylethanone
CID 1505117
1-[4-[4-(3-Fluorobenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26886608
1-(4-{4-[(4-Fluorophenyl)carbonyl]piperazin-1-yl}phenyl)ethanone
CID 42994533
(3R)-3-amino-1-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70684570
1-[4-(4-Benzoyl-1-piperazinyl)-3-fluorophenyl]-1-propanone
CID 609995
(3-Fluorophenyl){3-[(4-phenylpiperazin-1-yl)carbonyl]piperidin-1-yl}methanone
CID 3482073
(2-Fluorophenyl){3-[(4-phenylpiperazin-1-yl)carbonyl]piperidin-1-yl}methanone
CID 3820047
Cambridge id 7037763
CID 1075441
[1-(4-Fluorobenzoyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3779667

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 28959943) is 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is CN(C)c1ccc(C(=O)N2CC[C@@H](CC(=O)O)[C@@H](CCN3CCN(c4ccc(F)cc4)CC3)C2)cc1.
What is the InChIKey of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is OOITXJPUGQDJSK-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H37FN4O3/c1-30(2)25-7-3-21(4-8-25)28(36)33-14-12-22(19-27(34)35)23(20-33)11-13-31-15-17-32(18-16-31)26-9-5-24(29)6-10-26/h3-10,22-23H,11-20H2,1-2H3,(H,34,35)/t22-,23-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 496.63 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[4-(dimethylamino)benzoyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).