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

C26H38FN3O3 — CID 28959933

IUPAC2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H38FN3O3/c27-23-6-8-24(9-7-23)29-16-14-28(15-17-29)12-10-22-19-30(13-11-21(22)18-25(31)32)26(33)20-4-2-1-3-5-20/h6-9,20-22H,1-5,10-19H2,(H,31,32)/t21-,22-/m0/s1
InChIKeyRHVORMZJTMJWSH-VXKWHMMOSA-N
MW459.61 g/mol
LogP3.86
Rot. Bonds7

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

2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 28959933) has the molecular formula C26H38FN3O3 and a molecular weight of 459.61 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID28959933
Molecular FormulaC26H38FN3O3
Molecular Weight459.61 g/mol
Exact Mass459.29
IUPAC Name2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C26H38FN3O3/c27-23-6-8-24(9-7-23)29-16-14-28(15-17-29)12-10-22-19-30(13-11-21(22)18-25(31)32)26(33)20-4-2-1-3-5-20/h6-9,20-22H,1-5,10-19H2,(H,31,32)/t21-,22-/m0/s1
InChIKeyRHVORMZJTMJWSH-VXKWHMMOSA-N
XLogP3.86
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4S)-1-[(4-fluorophenyl)carbamoyl]-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 28959762
1-(Cyclohexylcarbonyl)-4-(2-fluorophenyl)piperazine
CID 808002
Cambridge id 6579428
CID 1343470
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 25313370
2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28960129
5-[4-(4-Fluorophenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 735745
9-Oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid
CID 71523643
1-(Cyclohexylacetyl)-4-(2-fluorophenyl)piperazine
CID 806703
Cyclohexyl 4-(4-fluorophenyl)piperazinyl ketone
CID 807761
1-(Cyclohexylmethyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]piperidin-2-one
CID 24793940
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313281
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313288

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 28959933) is 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is O=C(O)C[C@@H]1CCN(C(=O)C2CCCCC2)C[C@@H]1CCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is RHVORMZJTMJWSH-VXKWHMMOSA-N. The full InChI is InChI=1S/C26H38FN3O3/c27-23-6-8-24(9-7-23)29-16-14-28(15-17-29)12-10-22-19-30(13-11-21(22)18-25(31)32)26(33)20-4-2-1-3-5-20/h6-9,20-22H,1-5,10-19H2,(H,31,32)/t21-,22-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 459.61 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).