[(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate

C40H56ClF2N3O5Si — CID 69050489

IUPAC[(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
SMILESCC[C@H](NC(C)=O)c1cc(C)c(Cl)cc1C1CCN(C(=O)[C@@H]2CC(OC(=O)[C@]3(O[Si](C)(C)C(C)(C)C)CCCN3)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C40H56ClF2N3O5Si/c1-9-36(45-25(3)47)32-19-24(2)34(41)23-30(32)26-13-17-46(18-14-26)37(48)33-22-28(21-31(33)29-12-11-27(42)20-35(29)43)50-38(49)40(15-10-16-44-40)51-52(7,8)39(4,5)6/h11-12,19-20,23,26,28,31,33,36,44H,9-10,13-18,21-22H2,1-8H3,(H,45,47)/t28?,31-,33+,36-,40+/m0/s1
InChIKeyMETAKMCKQAKRDM-OXUVIYMTSA-N
MW760.44 g/mol
LogP8.43
Rot. Bonds10

About [(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate

[(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate (PubChem CID 69050489) has the molecular formula C40H56ClF2N3O5Si and a molecular weight of 760.44 g/mol. Its IUPAC name is [(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
PubChem CID69050489
Molecular FormulaC40H56ClF2N3O5Si
Molecular Weight760.44 g/mol
Exact Mass759.36
IUPAC Name[(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate
SMILESCC[C@H](NC(C)=O)c1cc(C)c(Cl)cc1C1CCN(C(=O)[C@@H]2CC(OC(=O)[C@]3(O[Si](C)(C)C(C)(C)C)CCCN3)C[C@H]2c2ccc(F)cc2F)CC1
InChIInChI=1S/C40H56ClF2N3O5Si/c1-9-36(45-25(3)47)32-19-24(2)34(41)23-30(32)26-13-17-46(18-14-26)37(48)33-22-28(21-31(33)29-12-11-27(42)20-35(29)43)50-38(49)40(15-10-16-44-40)51-52(7,8)39(4,5)6/h11-12,19-20,23,26,28,31,33,36,44H,9-10,13-18,21-22H2,1-8H3,(H,45,47)/t28?,31-,33+,36-,40+/m0/s1
InChIKeyMETAKMCKQAKRDM-OXUVIYMTSA-N
XLogP8.43
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.44
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate?
The IUPAC name of [(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate (CID 69050489) is [(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate.
What is the SMILES notation for [(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate?
The canonical SMILES for [(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate is CC[C@H](NC(C)=O)c1cc(C)c(Cl)cc1C1CCN(C(=O)[C@@H]2CC(OC(=O)[C@]3(O[Si](C)(C)C(C)(C)C)CCCN3)C[C@H]2c2ccc(F)cc2F)CC1.
What is the InChIKey of [(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate?
The InChIKey is METAKMCKQAKRDM-OXUVIYMTSA-N. The full InChI is InChI=1S/C40H56ClF2N3O5Si/c1-9-36(45-25(3)47)32-19-24(2)34(41)23-30(32)26-13-17-46(18-14-26)37(48)33-22-28(21-31(33)29-12-11-27(42)20-35(29)43)50-38(49)40(15-10-16-44-40)51-52(7,8)39(4,5)6/h11-12,19-20,23,26,28,31,33,36,44H,9-10,13-18,21-22H2,1-8H3,(H,45,47)/t28?,31-,33+,36-,40+/m0/s1.
What are the key properties of [(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate?
[(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate has a molecular weight of 760.44 g/mol, XLogP of 8.43, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[4-[2-[(1S)-1-acetamidopropyl]-5-chloro-4-methylphenyl]piperidine-1-carbonyl]-4-(2,4-difluorophenyl)cyclopentyl] (2R)-2-[tert-butyl(dimethyl)silyl]oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 69050489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).