(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

C21H31F2N3O2 — CID 72917357

IUPAC(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)c(F)c1F
InChIInChI=1S/C21H31F2N3O2/c1-15-5-6-17(20(23)19(15)22)21(28)26-8-7-18(16(14-26)4-3-13-27)25-11-9-24(2)10-12-25/h5-6,16,18,27H,3-4,7-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyZTPSGZXUAIXTJP-AEFFLSMTSA-N
MW395.49 g/mol
LogP2.12
Rot. Bonds5

About (2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone

(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (PubChem CID 72917357) has the molecular formula C21H31F2N3O2 and a molecular weight of 395.49 g/mol. Its IUPAC name is (2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
PubChem CID72917357
Molecular FormulaC21H31F2N3O2
Molecular Weight395.49 g/mol
Exact Mass395.24
IUPAC Name(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)c(F)c1F
InChIInChI=1S/C21H31F2N3O2/c1-15-5-6-17(20(23)19(15)22)21(28)26-8-7-18(16(14-26)4-3-13-27)25-11-9-24(2)10-12-25/h5-6,16,18,27H,3-4,7-14H2,1-2H3/t16-,18+/m1/s1
InChIKeyZTPSGZXUAIXTJP-AEFFLSMTSA-N
XLogP2.12
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-difluorophenyl)-[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 133129204
[(3S,4R)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 133109723
(3-hydroxy-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72858429
(4-hydroxy-3-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72871956
2-(4-fluoro-2-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 72922369
(2-hydroxy-4-methoxyphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72874247
[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
CID 72933270
[2-(dimethylamino)phenyl]-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72932736
2-(3-fluoro-4-methylphenyl)-1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]ethanone
CID 72907998
(4-chloro-3-fluorophenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
CID 72880100
3-[(3R,4S)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 72930853
3-[(3S,4R)-1-(5-fluoro-2-methylbenzoyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propanoic acid
CID 133129195

Frequently Asked Questions

What is the IUPAC name of (2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The IUPAC name of (2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone (CID 72917357) is (2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CC[C@H](N3CCN(C)CC3)[C@H](CCCO)C2)c(F)c1F.
What is the InChIKey of (2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
The InChIKey is ZTPSGZXUAIXTJP-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H31F2N3O2/c1-15-5-6-17(20(23)19(15)22)21(28)26-8-7-18(16(14-26)4-3-13-27)25-11-9-24(2)10-12-25/h5-6,16,18,27H,3-4,7-14H2,1-2H3/t16-,18+/m1/s1.
What are the key properties of (2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone?
(2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone has a molecular weight of 395.49 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluoro-4-methylphenyl)-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 72917357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).