(3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide

C24H29FN2O3 — CID 69173276

IUPAC(3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(CCOC)C[C@H](C(=O)c2ccccc2)[C@H]1c1cccc(F)c1C
InChIInChI=1S/C24H29FN2O3/c1-16-18(10-7-11-21(16)25)22-19(23(28)17-8-5-4-6-9-17)14-27(12-13-30-3)15-20(22)24(29)26-2/h4-11,19-20,22H,12-15H2,1-3H3,(H,26,29)/t19-,20+,22+/m0/s1
InChIKeyTWBSOUWFSZDADQ-TUNNFDKTSA-N
MW412.51 g/mol
LogP3.04
Rot. Bonds7

About (3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide

(3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide (PubChem CID 69173276) has the molecular formula C24H29FN2O3 and a molecular weight of 412.51 g/mol. Its IUPAC name is (3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
PubChem CID69173276
Molecular FormulaC24H29FN2O3
Molecular Weight412.51 g/mol
Exact Mass412.22
IUPAC Name(3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide
SMILESCNC(=O)[C@@H]1CN(CCOC)C[C@H](C(=O)c2ccccc2)[C@H]1c1cccc(F)c1C
InChIInChI=1S/C24H29FN2O3/c1-16-18(10-7-11-21(16)25)22-19(23(28)17-8-5-4-6-9-17)14-27(12-13-30-3)15-20(22)24(29)26-2/h4-11,19-20,22H,12-15H2,1-3H3,(H,26,29)/t19-,20+,22+/m0/s1
InChIKeyTWBSOUWFSZDADQ-TUNNFDKTSA-N
XLogP3.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R,4S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-(2-methoxyethyl)piperidine-3-carboxylate
CID 90809282
methyl N-[2-[(3R,5R)-3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]-N-methoxycarbonylcarbamate
CID 91438600
methyl N-[2-[3,5-dibenzoyl-4-(2,3-dimethylphenyl)piperidin-1-yl]ethyl]carbamate
CID 16725625
[(3R,5R)-1-benzyl-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-(3-hydroxyphenyl)methanone
CID 68882352
N-[2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylacetamide
CID 68882687
methyl 2-[[4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)-1-[2-[methyl(methylsulfonyl)amino]ethyl]piperidine-3-carbonyl]amino]benzoate
CID 68881681
[(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)-4-(3-fluoro-2-methylphenyl)-3,5-bis(3-methoxybenzoyl)piperidin-1-yl]-N,N-dimethylacetamide
CID 68882913
[1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]-[(3S,4R,5R)-1-(4-aminobutyl)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxybenzoyl)piperidin-3-yl]methanone
CID 69174542
N-[2-[4-(3-fluoro-2-methylphenyl)-3,5-bis(3-hydroxybenzoyl)piperidin-1-yl]ethyl]-N-methylmethanesulfonamide
CID 68882961
[(3R,5R)-4-(3-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)-5-(6-methoxypyridine-2-carbonyl)piperidin-3-yl]-(6-methoxy-2-pyridinyl)methanone
CID 69186093
2-[(3R,5R)-4-(3-fluoro-2-methylphenyl)-3,5-bis(pyridine-2-carbonyl)piperidin-1-yl]-N-methylacetamide
CID 68879855

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide (CID 69173276) is (3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide is CNC(=O)[C@@H]1CN(CCOC)C[C@H](C(=O)c2ccccc2)[C@H]1c1cccc(F)c1C.
What is the InChIKey of (3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide?
The InChIKey is TWBSOUWFSZDADQ-TUNNFDKTSA-N. The full InChI is InChI=1S/C24H29FN2O3/c1-16-18(10-7-11-21(16)25)22-19(23(28)17-8-5-4-6-9-17)14-27(12-13-30-3)15-20(22)24(29)26-2/h4-11,19-20,22H,12-15H2,1-3H3,(H,26,29)/t19-,20+,22+/m0/s1.
What are the key properties of (3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide?
(3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-5-benzoyl-4-(3-fluoro-2-methylphenyl)-1-(2-methoxyethyl)-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 69173276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).