3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide

C33H48FN5O4 — CID 45248346

IUPAC3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCOc1cccc(CN2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@@H](CCC(=O)NCCN3CCOCC3)C2)c1OC
InChIInChI=1S/C33H48FN5O4/c1-41-31-9-5-6-27(33(31)42-2)25-37-14-12-29(38-16-18-39(19-17-38)30-8-4-3-7-28(30)34)26(24-37)10-11-32(40)35-13-15-36-20-22-43-23-21-36/h3-9,26,29H,10-25H2,1-2H3,(H,35,40)/t26-,29+/m0/s1
InChIKeyJZROWJUZHDMKRK-LITSAYRRSA-N
MW597.78 g/mol
LogP3.08
Rot. Bonds12

About 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide

3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide (PubChem CID 45248346) has the molecular formula C33H48FN5O4 and a molecular weight of 597.78 g/mol. Its IUPAC name is 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide.

Molecular Properties

Compound Name3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
PubChem CID45248346
Molecular FormulaC33H48FN5O4
Molecular Weight597.78 g/mol
Exact Mass597.37
IUPAC Name3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide
SMILESCOc1cccc(CN2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@@H](CCC(=O)NCCN3CCOCC3)C2)c1OC
InChIInChI=1S/C33H48FN5O4/c1-41-31-9-5-6-27(33(31)42-2)25-37-14-12-29(38-16-18-39(19-17-38)30-8-4-3-7-28(30)34)26(24-37)10-11-32(40)35-13-15-36-20-22-43-23-21-36/h3-9,26,29H,10-25H2,1-2H3,(H,35,40)/t26-,29+/m0/s1
InChIKeyJZROWJUZHDMKRK-LITSAYRRSA-N
XLogP3.08
TPSA69.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.78
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 118756858
N-[2-(4-methoxyphenyl)ethyl]-3-[(3R,4S)-4-morpholin-4-yl-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
CID 133137901
3-[(3S,4R)-1-benzyl-4-morpholin-4-ylpiperidin-3-yl]-N-[(2-fluorophenyl)methyl]propanamide
CID 28739752
N-[(3,4-dimethoxyphenyl)methyl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
CID 45176062
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 26340779
methyl 3-[(3S,4R)-1-[(2,6-difluorophenyl)methyl]-4-morpholin-4-ylpiperidin-3-yl]propanoate
CID 30852454
methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 29210381
N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propanamide
CID 29087467
methyl 3-[(3S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanoate
CID 29258919
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 108994922
N-(1,3-benzodioxol-5-yl)-3-[(3R,4S)-1-[(2-chlorophenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]propanamide
CID 133115141
methyl 3-[(3R,4S)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-1-[(2-prop-2-enoxyphenyl)methyl]piperidin-3-yl]propanoate
CID 133124408

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The IUPAC name of 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide (CID 45248346) is 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide.
What is the SMILES notation for 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The canonical SMILES for 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide is COc1cccc(CN2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@@H](CCC(=O)NCCN3CCOCC3)C2)c1OC.
What is the InChIKey of 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
The InChIKey is JZROWJUZHDMKRK-LITSAYRRSA-N. The full InChI is InChI=1S/C33H48FN5O4/c1-41-31-9-5-6-27(33(31)42-2)25-37-14-12-29(38-16-18-39(19-17-38)30-8-4-3-7-28(30)34)26(24-37)10-11-32(40)35-13-15-36-20-22-43-23-21-36/h3-9,26,29H,10-25H2,1-2H3,(H,35,40)/t26-,29+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide?
3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide has a molecular weight of 597.78 g/mol, XLogP of 3.08, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-(2-morpholin-4-ylethyl)propanamide is sourced from PubChem (CID 45248346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).