[(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate

C22H24ClFN4O4 — CID 67481360

IUPAC[(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)ON1C[C@H](O)C[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24ClFN4O4/c23-15-1-5-17(6-2-15)25-22(31)32-28-14-19(29)13-20(28)21(30)27-11-9-26(10-12-27)18-7-3-16(24)4-8-18/h1-8,19-20,29H,9-14H2,(H,25,31)/t19-,20-/m1/s1
InChIKeyBPSWDAVSMQGBCQ-WOJBJXKFSA-N
MW462.91 g/mol
LogP2.73
Rot. Bonds4

About [(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate

[(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate (PubChem CID 67481360) has the molecular formula C22H24ClFN4O4 and a molecular weight of 462.91 g/mol. Its IUPAC name is [(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate.

Molecular Properties

Compound Name[(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate
PubChem CID67481360
Molecular FormulaC22H24ClFN4O4
Molecular Weight462.91 g/mol
Exact Mass462.15
IUPAC Name[(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)cc1)ON1C[C@H](O)C[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24ClFN4O4/c23-15-1-5-17(6-2-15)25-22(31)32-28-14-19(29)13-20(28)21(30)27-11-9-26(10-12-27)18-7-3-16(24)4-8-18/h1-8,19-20,29H,9-14H2,(H,25,31)/t19-,20-/m1/s1
InChIKeyBPSWDAVSMQGBCQ-WOJBJXKFSA-N
XLogP2.73
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate?
The IUPAC name of [(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate (CID 67481360) is [(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate.
What is the SMILES notation for [(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate?
The canonical SMILES for [(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate is O=C(Nc1ccc(Cl)cc1)ON1C[C@H](O)C[C@@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate?
The InChIKey is BPSWDAVSMQGBCQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H24ClFN4O4/c23-15-1-5-17(6-2-15)25-22(31)32-28-14-19(29)13-20(28)21(30)27-11-9-26(10-12-27)18-7-3-16(24)4-8-18/h1-8,19-20,29H,9-14H2,(H,25,31)/t19-,20-/m1/s1.
What are the key properties of [(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate?
[(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate has a molecular weight of 462.91 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-2-[4-(4-fluorophenyl)piperazine-1-carbonyl]-4-hydroxypyrrolidin-1-yl] N-(4-chlorophenyl)carbamate is sourced from PubChem (CID 67481360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).