(2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide

C25H36FN3O2 — CID 8774474

IUPAC(2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide
SMILESCOc1ccc(CN2CCN([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1F
InChIInChI=1S/C25H36FN3O2/c1-17(24(30)27-25-13-19-9-20(14-25)11-21(10-19)15-25)29-7-5-28(6-8-29)16-18-3-4-23(31-2)22(26)12-18/h3-4,12,17,19-21H,5-11,13-16H2,1-2H3,(H,27,30)/t17-,19?,20?,21?,25?/m1/s1
InChIKeyLPWGSZPYTOTCSY-PYZOSGAUSA-N
MW429.58 g/mol
LogP3.43
Rot. Bonds6

About (2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide

(2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide (PubChem CID 8774474) has the molecular formula C25H36FN3O2 and a molecular weight of 429.58 g/mol. Its IUPAC name is (2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide
PubChem CID8774474
Molecular FormulaC25H36FN3O2
Molecular Weight429.58 g/mol
Exact Mass429.28
IUPAC Name(2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide
SMILESCOc1ccc(CN2CCN([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1F
InChIInChI=1S/C25H36FN3O2/c1-17(24(30)27-25-13-19-9-20(14-25)11-21(10-19)15-25)29-7-5-28(6-8-29)16-18-3-4-23(31-2)22(26)12-18/h3-4,12,17,19-21H,5-11,13-16H2,1-2H3,(H,27,30)/t17-,19?,20?,21?,25?/m1/s1
InChIKeyLPWGSZPYTOTCSY-PYZOSGAUSA-N
XLogP3.43
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 24616750
1-(2,6-dimethylmorpholin-4-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 51199757
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 8721161
(2S)-1-(2,3-dihydroindol-1-yl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 8774476
(2S)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 9451586
(2R)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
CID 30622733
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
N-cyclopropyl-2-[4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazin-1-yl]propanamide
CID 86918070
N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 17499638
(2S)-2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 8721291
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypiperidine-4-carboxylic acid
CID 56896082
N-[1-(3,4-dimethylphenyl)ethyl]-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 46820742

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide?
The IUPAC name of (2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide (CID 8774474) is (2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide is COc1ccc(CN2CCN([C@H](C)C(=O)NC34CC5CC(CC(C5)C3)C4)CC2)cc1F.
What is the InChIKey of (2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide?
The InChIKey is LPWGSZPYTOTCSY-PYZOSGAUSA-N. The full InChI is InChI=1S/C25H36FN3O2/c1-17(24(30)27-25-13-19-9-20(14-25)11-21(10-19)15-25)29-7-5-28(6-8-29)16-18-3-4-23(31-2)22(26)12-18/h3-4,12,17,19-21H,5-11,13-16H2,1-2H3,(H,27,30)/t17-,19?,20?,21?,25?/m1/s1.
What are the key properties of (2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide?
(2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide has a molecular weight of 429.58 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-adamantyl)-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 8774474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).