1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one

C27H29ClN2O2 — CID 129458828

IUPAC1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCC[C@H](c2ccc(Cc3ccc(Cl)cc3)cn2)C1
InChIInChI=1S/C27H29ClN2O2/c1-20-5-2-3-7-26(20)32-16-14-27(31)30-15-4-6-23(19-30)25-13-10-22(18-29-25)17-21-8-11-24(28)12-9-21/h2-3,5,7-13,18,23H,4,6,14-17,19H2,1H3/t23-/m0/s1
InChIKeyVHQGMSBVOKWZGM-QHCPKHFHSA-N
MW448.99 g/mol
LogP5.81
Rot. Bonds7

About 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one

1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one (PubChem CID 129458828) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one
PubChem CID129458828
Molecular FormulaC27H29ClN2O2
Molecular Weight448.99 g/mol
Exact Mass448.19
IUPAC Name1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OCCC(=O)N1CCC[C@H](c2ccc(Cc3ccc(Cl)cc3)cn2)C1
InChIInChI=1S/C27H29ClN2O2/c1-20-5-2-3-7-26(20)32-16-14-27(31)30-15-4-6-23(19-30)25-13-10-22(18-29-25)17-21-8-11-24(28)12-9-21/h2-3,5,7-13,18,23H,4,6,14-17,19H2,1H3/t23-/m0/s1
InChIKeyVHQGMSBVOKWZGM-QHCPKHFHSA-N
XLogP5.81
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 ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one with MolForge

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Related Compounds

3-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[(3S)-3-(5-benzyl-2-pyridinyl)piperidin-1-yl]propan-1-one
CID 92616543
1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-methoxy-2-methylpropan-1-one
CID 92616437
1-[(3R)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 129455778
[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-[4-(ethoxymethyl)phenyl]methanone
CID 129456327
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 110264069
N-[(3S)-1-[3-(2-methylphenoxy)propanoyl]piperidin-3-yl]methanesulfonamide
CID 97072958
1-[3-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 110259763
2-(3,5-dimethylpyrazol-1-yl)-1-[3-[5-[(2-ethoxyphenyl)methyl]-2-pyridinyl]piperidin-1-yl]ethanone
CID 110264051
5-[(4-chlorophenyl)methyl]-2-[(3R)-1-(2-phenylethyl)piperidin-3-yl]pyridine
CID 125027075
3-methoxy-1-[(3S)-3-[6-(2-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 124940932
3-(2-methylphenoxy)-1-[(3R)-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one
CID 92625220
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108569163

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The IUPAC name of 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one (CID 129458828) is 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one is Cc1ccccc1OCCC(=O)N1CCC[C@H](c2ccc(Cc3ccc(Cl)cc3)cn2)C1.
What is the InChIKey of 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
The InChIKey is VHQGMSBVOKWZGM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H29ClN2O2/c1-20-5-2-3-7-26(20)32-16-14-27(31)30-15-4-6-23(19-30)25-13-10-22(18-29-25)17-21-8-11-24(28)12-9-21/h2-3,5,7-13,18,23H,4,6,14-17,19H2,1H3/t23-/m0/s1.
What are the key properties of 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one?
1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one has a molecular weight of 448.99 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[5-[(4-chlorophenyl)methyl]-2-pyridinyl]piperidin-1-yl]-3-(2-methylphenoxy)propan-1-one is sourced from PubChem (CID 129458828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).