(4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone

C19H29FN2O3 — CID 72881136

IUPAC(4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
SMILESCOCCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)c2ccc(F)cc2C)C1
InChIInChI=1S/C19H29FN2O3/c1-14-8-17(20)4-5-18(14)19(24)22-11-15(9-16(12-22)13-23)10-21(2)6-7-25-3/h4-5,8,15-16,23H,6-7,9-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyAIVVITRTGRCUNM-HZPDHXFCSA-N
MW352.45 g/mol
LogP1.78
Rot. Bonds7

About (4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone

(4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone (PubChem CID 72881136) has the molecular formula C19H29FN2O3 and a molecular weight of 352.45 g/mol. Its IUPAC name is (4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
PubChem CID72881136
Molecular FormulaC19H29FN2O3
Molecular Weight352.45 g/mol
Exact Mass352.22
IUPAC Name(4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
SMILESCOCCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)c2ccc(F)cc2C)C1
InChIInChI=1S/C19H29FN2O3/c1-14-8-17(20)4-5-18(14)19(24)22-11-15(9-16(12-22)13-23)10-21(2)6-7-25-3/h4-5,8,15-16,23H,6-7,9-13H2,1-3H3/t15-,16-/m1/s1
InChIKeyAIVVITRTGRCUNM-HZPDHXFCSA-N
XLogP1.78
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(2-chloro-4-fluorophenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 72869701
(5-chloro-2-fluorophenyl)-[3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 156606086
(4-chloro-2-hydroxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 70762995
[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone
CID 133109393
[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-pyridin-2-ylmethanone
CID 72898802
[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 133118347
(3-chloro-5-methoxyphenyl)-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 72920743
[(3S,5R)-5-[[2-methoxyethyl(methyl)amino]methyl]-1-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 72883892
1-[(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134705363
(5-chloro-2-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]methanone
CID 70750611
[(3R,5R)-1-(4,6-dimethylpyrimidin-2-yl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol
CID 72939430
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 70745693

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone (CID 72881136) is (4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone is COCCN(C)C[C@H]1C[C@@H](CO)CN(C(=O)c2ccc(F)cc2C)C1.
What is the InChIKey of (4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The InChIKey is AIVVITRTGRCUNM-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H29FN2O3/c1-14-8-17(20)4-5-18(14)19(24)22-11-15(9-16(12-22)13-23)10-21(2)6-7-25-3/h4-5,8,15-16,23H,6-7,9-13H2,1-3H3/t15-,16-/m1/s1.
What are the key properties of (4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
(4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone has a molecular weight of 352.45 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-methylphenyl)-[(3R,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 72881136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).