[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone

C27H29ClN2O2 — CID 129456327

IUPAC[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
SMILESCCOCc1ccc(C(=O)N2CCC[C@H](c3ccc(Cc4ccc(Cl)cc4)cn3)C2)cc1
InChIInChI=1S/C27H29ClN2O2/c1-2-32-19-21-5-10-23(11-6-21)27(31)30-15-3-4-24(18-30)26-14-9-22(17-29-26)16-20-7-12-25(28)13-8-20/h5-14,17,24H,2-4,15-16,18-19H2,1H3/t24-/m0/s1
InChIKeyLMKNQDFTRZJZOC-DEOSSOPVSA-N
MW448.99 g/mol
LogP5.88
Rot. Bonds7

About [(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone

[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone (PubChem CID 129456327) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is [(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
PubChem CID129456327
Molecular FormulaC27H29ClN2O2
Molecular Weight448.99 g/mol
Exact Mass448.19
IUPAC Name[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
SMILESCCOCc1ccc(C(=O)N2CCC[C@H](c3ccc(Cc4ccc(Cl)cc4)cn3)C2)cc1
InChIInChI=1S/C27H29ClN2O2/c1-2-32-19-21-5-10-23(11-6-21)27(31)30-15-3-4-24(18-30)26-14-9-22(17-29-26)16-20-7-12-25(28)13-8-20/h5-14,17,24H,2-4,15-16,18-19H2,1H3/t24-/m0/s1
InChIKeyLMKNQDFTRZJZOC-DEOSSOPVSA-N
XLogP5.88
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.99
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone with MolForge

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Related Compounds

1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 92616437
1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 129458828
1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 129455778
5-[(4-chlorophenyl)methyl]-2-[1-[2-(4-methoxyphenyl)ethyl]piperidin-3-yl]pyridine
CID 110093308
[(3R)-3-[5-[(4-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 125007432
[3-[5-[(4-fluorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 110264021
5-[(4-chlorophenyl)methyl]-2-[(3R)-1-(2-phenylethyl)piperidin-3-yl]pyridine
CID 125027075
1-[(3R)-3-[5-(4-chlorophenyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 95825184
1-[3-[5-(pyrrolidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]ethanone
CID 110090089
[6-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 92621580
[(3R)-3-[1-(2-aminoethyl)pyrazolo[3,4-b]pyrazin-3-yl]pyrrolidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
CID 92593134
[4-[(2,4-dichlorophenoxy)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 2942148

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone?
The IUPAC name of [(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone (CID 129456327) is [(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone.
What is the SMILES notation for [(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone?
The canonical SMILES for [(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone is CCOCc1ccc(C(=O)N2CCC[C@H](c3ccc(Cc4ccc(Cl)cc4)cn3)C2)cc1.
What is the InChIKey of [(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone?
The InChIKey is LMKNQDFTRZJZOC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29ClN2O2/c1-2-32-19-21-5-10-23(11-6-21)27(31)30-15-3-4-24(18-30)26-14-9-22(17-29-26)16-20-7-12-25(28)13-8-20/h5-14,17,24H,2-4,15-16,18-19H2,1H3/t24-/m0/s1.
What are the key properties of [(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone?
[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone has a molecular weight of 448.99 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone is sourced from PubChem (CID 129456327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).