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

C25H28ClN5O3 — CID 123740610

IUPAC[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-3-pyridinyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@]1(C(=O)C2CCN(c3ccc(C#N)nc3)CC2)CNC[C@@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN5O3/c1-24(18-3-5-19(26)6-4-18)15-28-16-25(24,30(2)23(33)34)22(32)17-9-11-31(12-10-17)21-8-7-20(13-27)29-14-21/h3-8,14,17,28H,9-12,15-16H2,1-2H3,(H,33,34)/t24-,25-/m0/s1
InChIKeyGMNHLYHJDNKZOB-DQEYMECFSA-N
MW481.98 g/mol
LogP3.30
Rot. Bonds5

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

[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-3-pyridinyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 123740610) has the molecular formula C25H28ClN5O3 and a molecular weight of 481.98 g/mol. Its IUPAC name is [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-3-pyridinyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-3-pyridinyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-methylcarbamic acid
PubChem CID123740610
Molecular FormulaC25H28ClN5O3
Molecular Weight481.98 g/mol
Exact Mass481.19
IUPAC Name[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-3-pyridinyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@]1(C(=O)C2CCN(c3ccc(C#N)nc3)CC2)CNC[C@@]1(C)c1ccc(Cl)cc1
InChIInChI=1S/C25H28ClN5O3/c1-24(18-3-5-19(26)6-4-18)15-28-16-25(24,30(2)23(33)34)22(32)17-9-11-31(12-10-17)21-8-7-20(13-27)29-14-21/h3-8,14,17,28H,9-12,15-16H2,1-2H3,(H,33,34)/t24-,25-/m0/s1
InChIKeyGMNHLYHJDNKZOB-DQEYMECFSA-N
XLogP3.30
TPSA109.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.98
LogP ≤ 53.30
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-3-pyridinyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-3-pyridinyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-methylcarbamic acid (CID 123740610) is [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-3-pyridinyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-3-pyridinyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-3-pyridinyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@]1(C(=O)C2CCN(c3ccc(C#N)nc3)CC2)CNC[C@@]1(C)c1ccc(Cl)cc1.
What is the InChIKey of [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-3-pyridinyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is GMNHLYHJDNKZOB-DQEYMECFSA-N. The full InChI is InChI=1S/C25H28ClN5O3/c1-24(18-3-5-19(26)6-4-18)15-28-16-25(24,30(2)23(33)34)22(32)17-9-11-31(12-10-17)21-8-7-20(13-27)29-14-21/h3-8,14,17,28H,9-12,15-16H2,1-2H3,(H,33,34)/t24-,25-/m0/s1.
What are the key properties of [(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-3-pyridinyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-methylcarbamic acid?
[(3S,4R)-4-(4-chlorophenyl)-3-[1-(6-cyano-3-pyridinyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 481.98 g/mol, XLogP of 3.30, 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-3-pyridinyl)piperidine-4-carbonyl]-4-methylpyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 123740610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).