[(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate

C28H30FN3O2 — CID 45137552

IUPAC[(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate
SMILESO=C(O[C@@H]1CCNCC1N1CCN(c2ccc(F)cc2)CC1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H30FN3O2/c29-24-9-11-25(12-10-24)31-15-17-32(18-16-31)26-20-30-14-13-27(26)34-28(33)23-8-4-7-22(19-23)21-5-2-1-3-6-21/h1-12,19,26-27,30H,13-18,20H2/t26?,27-/m1/s1
InChIKeyDEEDSCIAIDQUCY-SSYAZFEXSA-N
MW459.57 g/mol
LogP4.20
Rot. Bonds5

About [(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate

[(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate (PubChem CID 45137552) has the molecular formula C28H30FN3O2 and a molecular weight of 459.57 g/mol. Its IUPAC name is [(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate.

Molecular Properties

Compound Name[(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate
PubChem CID45137552
Molecular FormulaC28H30FN3O2
Molecular Weight459.57 g/mol
Exact Mass459.23
IUPAC Name[(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate
SMILESO=C(O[C@@H]1CCNCC1N1CCN(c2ccc(F)cc2)CC1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C28H30FN3O2/c29-24-9-11-25(12-10-24)31-15-17-32(18-16-31)26-20-30-14-13-27(26)34-28(33)23-8-4-7-22(19-23)21-5-2-1-3-6-21/h1-12,19,26-27,30H,13-18,20H2/t26?,27-/m1/s1
InChIKeyDEEDSCIAIDQUCY-SSYAZFEXSA-N
XLogP4.20
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(4R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate
CID 45137554
[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(3-methoxyphenyl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
CID 45137115
[(3R,4R)-1-[(3,5-dichlorophenyl)carbamoyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenoxybenzoate
CID 45137875
[(4R)-3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] naphthalene-1-carboxylate
CID 45137551
(3S,4S)-4-[4-(4-phenylphenyl)piperazin-1-yl]pyrrolidin-3-ol
CID 87937359
[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-methoxy-3-methyl-1-oxobutan-2-yl)carbamoyl]piperidin-3-yl] 4-phenylbenzoate
CID 45138621
[4-(4-fluorophenyl)piperazin-1-yl]-[3-(4-hydroxyphenyl)phenyl]methanone
CID 2106289
[(3R,4R)-1-[(4-fluorophenyl)carbamoyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-4-yl] 4-phenoxybenzoate
CID 45137713
2-[4-(4-fluorophenyl)piperazin-1-yl]cyclopropane-1-carboxylic acid
CID 117038249
piperidin-4-yl 4-(4-phenylpiperidin-1-yl)benzoate
CID 90872755
(4-fluorophenyl)-[1-[(3S,4S)-4-hydroxypiperidin-3-yl]piperidin-4-yl]methanone
CID 53391536
[(3R,4R)-4-[4-(4-fluorophenyl)piperazin-1-yl]-1-[(1-iodo-1-methoxy-4-methylpentan-2-yl)carbamoyl]piperidin-3-yl] naphthalene-2-carboxylate
CID 45138171

Frequently Asked Questions

What is the IUPAC name of [(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate?
The IUPAC name of [(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate (CID 45137552) is [(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate.
What is the SMILES notation for [(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate?
The canonical SMILES for [(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate is O=C(O[C@@H]1CCNCC1N1CCN(c2ccc(F)cc2)CC1)c1cccc(-c2ccccc2)c1.
What is the InChIKey of [(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate?
The InChIKey is DEEDSCIAIDQUCY-SSYAZFEXSA-N. The full InChI is InChI=1S/C28H30FN3O2/c29-24-9-11-25(12-10-24)31-15-17-32(18-16-31)26-20-30-14-13-27(26)34-28(33)23-8-4-7-22(19-23)21-5-2-1-3-6-21/h1-12,19,26-27,30H,13-18,20H2/t26?,27-/m1/s1.
What are the key properties of [(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate?
[(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate has a molecular weight of 459.57 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3-[4-(4-fluorophenyl)piperazin-1-yl]piperidin-4-yl] 3-phenylbenzoate is sourced from PubChem (CID 45137552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).