2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide

C32H35FN2O5 — CID 68882913

IUPAC2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide
SMILESCOc1cccc(C(=O)[C@H]2CN(CC(=O)N(C)C)C[C@H](C(=O)c3cccc(OC)c3)C2c2cccc(F)c2C)c1
InChIInChI=1S/C32H35FN2O5/c1-20-25(13-8-14-28(20)33)30-26(31(37)21-9-6-11-23(15-21)39-4)17-35(19-29(36)34(2)3)18-27(30)32(38)22-10-7-12-24(16-22)40-5/h6-16,26-27,30H,17-19H2,1-5H3/t26-,27-/m0/s1
InChIKeySOPDCBKVWWOVHR-SVBPBHIXSA-N
MW546.64 g/mol
LogP4.64
Rot. Bonds9

About 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide

2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 68882913) has the molecular formula C32H35FN2O5 and a molecular weight of 546.64 g/mol. Its IUPAC name is 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID68882913
Molecular FormulaC32H35FN2O5
Molecular Weight546.64 g/mol
Exact Mass546.25
IUPAC Name2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide
SMILESCOc1cccc(C(=O)[C@H]2CN(CC(=O)N(C)C)C[C@H](C(=O)c3cccc(OC)c3)C2c2cccc(F)c2C)c1
InChIInChI=1S/C32H35FN2O5/c1-20-25(13-8-14-28(20)33)30-26(31(37)21-9-6-11-23(15-21)39-4)17-35(19-29(36)34(2)3)18-27(30)32(38)22-10-7-12-24(16-22)40-5/h6-16,26-27,30H,17-19H2,1-5H3/t26-,27-/m0/s1
InChIKeySOPDCBKVWWOVHR-SVBPBHIXSA-N
XLogP4.64
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3R,5R)-3,5-dibenzoyl-4-(2-chloro-3-fluorophenyl)piperidin-1-yl]-N,N-dimethylacetamide
CID 68881330
2-[3,5-dibenzoyl-4-(3-chloro-2-methylphenyl)piperidin-1-yl]-N,N-dimethylacetamide
CID 16725650
N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 68882687
[(3R,5R)-1-[(2S)-2-(dimethylamino)propyl]-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68881958
N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
CID 68882961
ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate
CID 90809282
[(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68882352
[(3R,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[(2R)-2-hydroxypropyl]piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 16725783
2-[(3R,5R)-3,5-dibenzoyl-4-(2-hydroxyphenyl)piperidin-1-yl]-N,N-dimethylacetamide
CID 68882314
(3R,4R,5S,6R)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)-6-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 69190235
5-[(3R,4S,5S)-4-(3-fluoro-2-methylphenyl)-5-(3-methoxybenzoyl)piperidin-3-yl]-1-(3-methoxyphenyl)-2-(methylamino)pentan-1-one
CID 69174513
2-[3,5-dibenzoyl-4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-N,N-dimethylacetamide
CID 68883461

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide (CID 68882913) is 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide is COc1cccc(C(=O)[C@H]2CN(CC(=O)N(C)C)C[C@H](C(=O)c3cccc(OC)c3)C2c2cccc(F)c2C)c1.
What is the InChIKey of 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is SOPDCBKVWWOVHR-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H35FN2O5/c1-20-25(13-8-14-28(20)33)30-26(31(37)21-9-6-11-23(15-21)39-4)17-35(19-29(36)34(2)3)18-27(30)32(38)22-10-7-12-24(16-22)40-5/h6-16,26-27,30H,17-19H2,1-5H3/t26-,27-/m0/s1.
What are the key properties of 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide?
2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 546.64 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 68882913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).