3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

C24H26F2N2O4 — CID 42475393

IUPAC3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
SMILESO=C(CC[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1)NCc1ccc(F)c(F)c1
InChIInChI=1S/C24H26F2N2O4/c25-19-6-3-18(10-20(19)26)13-27-23(29)8-5-16-2-1-9-28(14-16)24(30)12-17-4-7-21-22(11-17)32-15-31-21/h3-4,6-7,10-11,16H,1-2,5,8-9,12-15H2,(H,27,29)/t16-/m1/s1
InChIKeyGCRIMYBVHVRUGD-MRXNPFEDSA-N
MW444.48 g/mol
LogP3.57
Rot. Bonds7

About 3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide

3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide (PubChem CID 42475393) has the molecular formula C24H26F2N2O4 and a molecular weight of 444.48 g/mol. Its IUPAC name is 3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
PubChem CID42475393
Molecular FormulaC24H26F2N2O4
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
SMILESO=C(CC[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1)NCc1ccc(F)c(F)c1
InChIInChI=1S/C24H26F2N2O4/c25-19-6-3-18(10-20(19)26)13-27-23(29)8-5-16-2-1-9-28(14-16)24(30)12-17-4-7-21-22(11-17)32-15-31-21/h3-4,6-7,10-11,16H,1-2,5,8-9,12-15H2,(H,27,29)/t16-/m1/s1
InChIKeyGCRIMYBVHVRUGD-MRXNPFEDSA-N
XLogP3.57
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[3-(1,3-benzodioxol-5-ylmethylamino)-3-oxopropyl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 95093916
3-[(3R)-1-[2-(carbamoylamino)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 97268975
N-[(3,4-difluorophenyl)methyl]-3-[(3S)-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl]propanamide
CID 42095240
3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
methyl 5-[(3R)-3-[3-[(3,4-difluorophenyl)methylamino]-3-oxopropyl]piperidin-1-yl]-5-oxopentanoate
CID 42240080
N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-[2-(2H-indazol-3-yl)acetyl]piperidin-3-yl]propanamide
CID 25284655
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-(3,4-difluoroanilino)piperidin-1-yl]propan-1-one
CID 42509413
N-(1,3-benzodioxol-5-ylmethyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84529504
N-[(3,4-difluorophenyl)methyl]-3-[(3R)-1-(2-methylsulfanylbenzoyl)piperidin-3-yl]propanamide
CID 42377501
3-[(3R)-1-(2-chloropyridine-4-carbonyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide
CID 42214289
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 80661179
1-[2-(1,3-benzodioxol-5-yl)acetyl]-3-[(dimethylsulfamoylamino)methyl]piperidine
CID 72912279

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?
The IUPAC name of 3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide (CID 42475393) is 3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide is O=C(CC[C@H]1CCCN(C(=O)Cc2ccc3c(c2)OCO3)C1)NCc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?
The InChIKey is GCRIMYBVHVRUGD-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26F2N2O4/c25-19-6-3-18(10-20(19)26)13-27-23(29)8-5-16-2-1-9-28(14-16)24(30)12-17-4-7-21-22(11-17)32-15-31-21/h3-4,6-7,10-11,16H,1-2,5,8-9,12-15H2,(H,27,29)/t16-/m1/s1.
What are the key properties of 3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide?
3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide has a molecular weight of 444.48 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]propanamide is sourced from PubChem (CID 42475393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).