[(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone

C29H37FN2O4 — CID 69173153

IUPAC[(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone
SMILESCOC1CCN(C(=O)[C@@H]2CNC[C@H](C(=O)c3ccccc3)[C@H]2CC(OC)c2cccc(F)c2C)CC1
InChIInChI=1S/C29H37FN2O4/c1-19-22(10-7-11-26(19)30)27(36-3)16-23-24(28(33)20-8-5-4-6-9-20)17-31-18-25(23)29(34)32-14-12-21(35-2)13-15-32/h4-11,21,23-25,27,31H,12-18H2,1-3H3/t23-,24+,25-,27?/m1/s1
InChIKeyJJDRRXZSZUGCPR-AGQBYSPFSA-N
MW496.62 g/mol
LogP4.18
Rot. Bonds8

About [(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone

[(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone (PubChem CID 69173153) has the molecular formula C29H37FN2O4 and a molecular weight of 496.62 g/mol. Its IUPAC name is [(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone
PubChem CID69173153
Molecular FormulaC29H37FN2O4
Molecular Weight496.62 g/mol
Exact Mass496.27
IUPAC Name[(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone
SMILESCOC1CCN(C(=O)[C@@H]2CNC[C@H](C(=O)c3ccccc3)[C@H]2CC(OC)c2cccc(F)c2C)CC1
InChIInChI=1S/C29H37FN2O4/c1-19-22(10-7-11-26(19)30)27(36-3)16-23-24(28(33)20-8-5-4-6-9-20)17-31-18-25(23)29(34)32-14-12-21(35-2)13-15-32/h4-11,21,23-25,27,31H,12-18H2,1-3H3/t23-,24+,25-,27?/m1/s1
InChIKeyJJDRRXZSZUGCPR-AGQBYSPFSA-N
XLogP4.18
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-amino-1-[(3S,4S,5R)-5-benzoyl-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]piperidin-3-yl]-3-oxopropyl]carbamate
CID 69174347
3-[(3S,5R)-4-(3-fluoro-2-methylphenyl)-5-(3-hydroxypiperidine-1-carbonyl)piperidin-3-yl]-1-(3-hydroxypiperidin-1-yl)-2-methoxypropan-1-one
CID 69173256
[(3S)-4-(3-fluoro-2-methylphenyl)-5-(2-methoxyethyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 173145293
(4-methoxypiperidin-1-yl)-(3-phenylphenyl)methanone
CID 110725293
N-[2-(4-methoxypiperidin-1-yl)-2-oxo-1-phenylethyl]benzamide
CID 55520388
[5-benzoyl-4-(2,3-dimethylphenyl)piperidin-3-yl]-phenylmethanone
CID 16725568
(3S)-3-(2-fluorophenyl)-3-methoxy-1-phenylpropan-1-one
CID 102007024
1-(4-methoxypiperidin-1-yl)-2,2-diphenylethanone
CID 110725272
1-(4-methoxypiperidin-1-yl)-3-phenyl-2-sulfanylpropan-1-one
CID 107022640
N-benzyl-3-methoxypyrrolidine-1-carboxamide
CID 107653241
[3-fluoro-2-(methylamino)phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 62649265
2-(4-methoxypiperidine-1-carbonyl)-3,6-dimethylbenzoic acid
CID 103428744

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone?
The IUPAC name of [(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone (CID 69173153) is [(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone.
What is the SMILES notation for [(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone?
The canonical SMILES for [(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone is COC1CCN(C(=O)[C@@H]2CNC[C@H](C(=O)c3ccccc3)[C@H]2CC(OC)c2cccc(F)c2C)CC1.
What is the InChIKey of [(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone?
The InChIKey is JJDRRXZSZUGCPR-AGQBYSPFSA-N. The full InChI is InChI=1S/C29H37FN2O4/c1-19-22(10-7-11-26(19)30)27(36-3)16-23-24(28(33)20-8-5-4-6-9-20)17-31-18-25(23)29(34)32-14-12-21(35-2)13-15-32/h4-11,21,23-25,27,31H,12-18H2,1-3H3/t23-,24+,25-,27?/m1/s1.
What are the key properties of [(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone?
[(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone has a molecular weight of 496.62 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5S)-4-[2-(3-fluoro-2-methylphenyl)-2-methoxyethyl]-5-(4-methoxypiperidine-1-carbonyl)piperidin-3-yl]-phenylmethanone is sourced from PubChem (CID 69173153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).