[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

C24H26ClN5O3 — CID 123220097

IUPAC[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@]1(C(=O)C2CCN(c3cccc(C#N)n3)CC2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN5O3/c1-29(23(32)33)24(15-27-14-20(24)16-5-7-18(25)8-6-16)22(31)17-9-11-30(12-10-17)21-4-2-3-19(13-26)28-21/h2-8,17,20,27H,9-12,14-15H2,1H3,(H,32,33)/t20-,24+/m0/s1
InChIKeyPACDVOFDQAOICE-GBXCKJPGSA-N
MW467.96 g/mol
LogP3.13
Rot. Bonds5

About [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid

[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 123220097) has the molecular formula C24H26ClN5O3 and a molecular weight of 467.96 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID123220097
Molecular FormulaC24H26ClN5O3
Molecular Weight467.96 g/mol
Exact Mass467.17
IUPAC Name[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@]1(C(=O)C2CCN(c3cccc(C#N)n3)CC2)CNC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN5O3/c1-29(23(32)33)24(15-27-14-20(24)16-5-7-18(25)8-6-16)22(31)17-9-11-30(12-10-17)21-4-2-3-19(13-26)28-21/h2-8,17,20,27H,9-12,14-15H2,1H3,(H,32,33)/t20-,24+/m0/s1
InChIKeyPACDVOFDQAOICE-GBXCKJPGSA-N
XLogP3.13
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid (CID 123220097) is [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@]1(C(=O)C2CCN(c3cccc(C#N)n3)CC2)CNC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is PACDVOFDQAOICE-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H26ClN5O3/c1-29(23(32)33)24(15-27-14-20(24)16-5-7-18(25)8-6-16)22(31)17-9-11-30(12-10-17)21-4-2-3-19(13-26)28-21/h2-8,17,20,27H,9-12,14-15H2,1H3,(H,32,33)/t20-,24+/m0/s1.
What are the key properties of [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid?
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 467.96 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 123220097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).