2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide

C27H31N3O2 — CID 92610896

IUPAC2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide
SMILESCOCC(=O)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C27H31N3O2/c1-32-20-26(31)29-27(25-11-5-6-16-28-25)24-10-7-17-30(19-24)18-21-12-14-23(15-13-21)22-8-3-2-4-9-22/h2-6,8-9,11-16,24,27H,7,10,17-20H2,1H3,(H,29,31)/t24-,27-/m0/s1
InChIKeyDOBTWHIAGIMREV-IGKIAQTJSA-N
MW429.56 g/mol
LogP4.46
Rot. Bonds8

About 2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide

2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide (PubChem CID 92610896) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide
PubChem CID92610896
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide
SMILESCOCC(=O)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C27H31N3O2/c1-32-20-26(31)29-27(25-11-5-6-16-28-25)24-10-7-17-30(19-24)18-21-12-14-23(15-13-21)22-8-3-2-4-9-22/h2-6,8-9,11-16,24,27H,7,10,17-20H2,1H3,(H,29,31)/t24-,27-/m0/s1
InChIKeyDOBTWHIAGIMREV-IGKIAQTJSA-N
XLogP4.46
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-N-[[1-[(4-phenylphenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]acetamide
CID 110228631
2-phenyl-N-[(S)-pyridin-2-yl-[(3S)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]acetamide
CID 92574475
N-[[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-phenylacetamide
CID 110228739
N-[(R)-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide
CID 92574646
N-[[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-phenylpropanamide
CID 110229251
N-[(S)-[(3R)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide
CID 92579029
2-phenyl-N-[(R)-pyridin-2-yl-[(3S)-1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl]acetamide
CID 92574472
2,2-dimethyl-N-[(S)-pyridin-2-yl-[(3R)-1-(pyridin-4-ylmethyl)piperidin-3-yl]methyl]propanamide
CID 92551988
N-[(R)-[(3S)-1-[(3,4-dichlorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2,2-dimethylpropanamide
CID 92551929
N-[(R)-[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-methylbutanamide
CID 95795365
3-methoxy-N-[[1-[(2-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]propanamide
CID 46951192
3-methoxy-N-[(R)-[(3R)-1-[(2-methoxy-3-methylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]propanamide
CID 100833189

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide?
The IUPAC name of 2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide (CID 92610896) is 2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide.
What is the SMILES notation for 2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide?
The canonical SMILES for 2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide is COCC(=O)N[C@H](c1ccccn1)[C@H]1CCCN(Cc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of 2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide?
The InChIKey is DOBTWHIAGIMREV-IGKIAQTJSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-32-20-26(31)29-27(25-11-5-6-16-28-25)24-10-7-17-30(19-24)18-21-12-14-23(15-13-21)22-8-3-2-4-9-22/h2-6,8-9,11-16,24,27H,7,10,17-20H2,1H3,(H,29,31)/t24-,27-/m0/s1.
What are the key properties of 2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide?
2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide has a molecular weight of 429.56 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(S)-[(3S)-1-[(4-phenylphenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]acetamide is sourced from PubChem (CID 92610896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).