N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide

C28H32ClN3O3 — CID 46931949

IUPACN-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide
SMILESCOCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIInChI=1S/C28H32ClN3O3/c1-32-14-11-21(16-28(32)34)23-10-12-30-17-25(23)24-8-7-20(15-26(24)29)22-6-4-3-5-19(22)9-13-31-27(33)18-35-2/h3-8,11,14-16,23,25,30H,9-10,12-13,17-18H2,1-2H3,(H,31,33)/t23-,25+/m1/s1
InChIKeyFLJXDBJCDHFAHQ-NOZRDPDXSA-N
MW494.04 g/mol
LogP3.87
Rot. Bonds8

About N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide

N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide (PubChem CID 46931949) has the molecular formula C28H32ClN3O3 and a molecular weight of 494.04 g/mol. Its IUPAC name is N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide
PubChem CID46931949
Molecular FormulaC28H32ClN3O3
Molecular Weight494.04 g/mol
Exact Mass493.21
IUPAC NameN-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide
SMILESCOCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1
InChIInChI=1S/C28H32ClN3O3/c1-32-14-11-21(16-28(32)34)23-10-12-30-17-25(23)24-8-7-20(15-26(24)29)22-6-4-3-5-19(22)9-13-31-27(33)18-35-2/h3-8,11,14-16,23,25,30H,9-10,12-13,17-18H2,1-2H3,(H,31,33)/t23-,25+/m1/s1
InChIKeyFLJXDBJCDHFAHQ-NOZRDPDXSA-N
XLogP3.87
TPSA72.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide?
The IUPAC name of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide (CID 46931949) is N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide.
What is the SMILES notation for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide?
The canonical SMILES for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide is COCC(=O)NCCc1ccccc1-c1ccc([C@H]2CNCC[C@@H]2c2ccn(C)c(=O)c2)c(Cl)c1.
What is the InChIKey of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide?
The InChIKey is FLJXDBJCDHFAHQ-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H32ClN3O3/c1-32-14-11-21(16-28(32)34)23-10-12-30-17-25(23)24-8-7-20(15-26(24)29)22-6-4-3-5-19(22)9-13-31-27(33)18-35-2/h3-8,11,14-16,23,25,30H,9-10,12-13,17-18H2,1-2H3,(H,31,33)/t23-,25+/m1/s1.
What are the key properties of N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide?
N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide has a molecular weight of 494.04 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[3-chloro-4-[(3S,4S)-4-(1-methyl-2-oxo-4-pyridinyl)piperidin-3-yl]phenyl]phenyl]ethyl]-2-methoxyacetamide is sourced from PubChem (CID 46931949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).