(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide

C25H30ClN3O3 — CID 137455285

IUPAC(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
SMILESCC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(O[C@H]2CCN(c3ccc(C)cc3)C2)c(Cl)c1
InChIInChI=1S/C25H30ClN3O3/c1-17-6-9-20(10-7-17)28-14-12-21(16-28)32-24-11-8-19(15-22(24)26)27-25(31)23-5-3-4-13-29(23)18(2)30/h6-11,15,21,23H,3-5,12-14,16H2,1-2H3,(H,27,31)/t21-,23+/m0/s1
InChIKeyFAXVLLPWFOIAFC-JTHBVZDNSA-N
MW455.99 g/mol
LogP4.65
Rot. Bonds5

About (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide

(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide (PubChem CID 137455285) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
PubChem CID137455285
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Name(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
SMILESCC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(O[C@H]2CCN(c3ccc(C)cc3)C2)c(Cl)c1
InChIInChI=1S/C25H30ClN3O3/c1-17-6-9-20(10-7-17)28-14-12-21(16-28)32-24-11-8-19(15-22(24)26)27-25(31)23-5-3-4-13-29(23)18(2)30/h6-11,15,21,23H,3-5,12-14,16H2,1-2H3,(H,27,31)/t21-,23+/m0/s1
InChIKeyFAXVLLPWFOIAFC-JTHBVZDNSA-N
XLogP4.65
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455293
1-acetyl-N-[3-chloro-4-[1-(2-fluoro-4-methylphenyl)piperidin-4-yl]oxyphenyl]piperidine-2-carboxamide
CID 137455224
tert-butyl (2R)-2-[[3-chloro-4-[(3S)-1-(4-chloro-3-methylphenyl)pyrrolidin-3-yl]oxyphenyl]carbamoyl]piperidine-1-carboxylate
CID 142522190
(2R)-N-[3-chloro-4-[(3S)-1-(3,5-dimethylphenyl)pyrrolidin-3-yl]oxyphenyl]-1-[2-(tetrazol-1-yl)acetyl]piperidine-2-carboxamide
CID 137455183
1-acetyl-N-[3-fluoro-4-(1-phenylpiperidin-4-yl)oxyphenyl]piperidine-2-carboxamide
CID 137455203
(2S)-1-acetyl-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 784723
3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyaniline
CID 142522055
(2R)-N-[3-chloro-4-[1-(2-methylphenyl)piperidin-4-yl]oxyphenyl]-1-(2-pyrazol-1-ylacetyl)piperidine-2-carboxamide
CID 142522134
N-[3-chloro-4-[1-(3-cyanophenyl)piperidin-4-yl]oxyphenyl]-1-methylpiperidine-2-carboxamide
CID 137455060
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
1-[(3-chloro-4-methoxyphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61182045
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]cyclopentanecarboxamide
CID 71809591

Frequently Asked Questions

What is the IUPAC name of (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide?
The IUPAC name of (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide (CID 137455285) is (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide?
The canonical SMILES for (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide is CC(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(O[C@H]2CCN(c3ccc(C)cc3)C2)c(Cl)c1.
What is the InChIKey of (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide?
The InChIKey is FAXVLLPWFOIAFC-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-17-6-9-20(10-7-17)28-14-12-21(16-28)32-24-11-8-19(15-22(24)26)27-25(31)23-5-3-4-13-29(23)18(2)30/h6-11,15,21,23H,3-5,12-14,16H2,1-2H3,(H,27,31)/t21-,23+/m0/s1.
What are the key properties of (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide?
(2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide has a molecular weight of 455.99 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-acetyl-N-[3-chloro-4-[(3S)-1-(4-methylphenyl)pyrrolidin-3-yl]oxyphenyl]piperidine-2-carboxamide is sourced from PubChem (CID 137455285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).