N-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide

C25H27F2N3O — CID 45198406

IUPACN-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide
SMILESO=C(CCC1CCCN(Cc2cccc3cnccc23)C1)NCc1ccc(F)c(F)c1
InChIInChI=1S/C25H27F2N3O/c26-23-8-6-19(13-24(23)27)14-29-25(31)9-7-18-3-2-12-30(16-18)17-21-5-1-4-20-15-28-11-10-22(20)21/h1,4-6,8,10-11,13,15,18H,2-3,7,9,12,14,16-17H2,(H,29,31)
InChIKeyPJMXLIAIKSWHCM-UHFFFAOYSA-N
MW423.51 g/mol
LogP4.82
Rot. Bonds7

About N-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide

N-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide (PubChem CID 45198406) has the molecular formula C25H27F2N3O and a molecular weight of 423.51 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide
PubChem CID45198406
Molecular FormulaC25H27F2N3O
Molecular Weight423.51 g/mol
Exact Mass423.21
IUPAC NameN-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide
SMILESO=C(CCC1CCCN(Cc2cccc3cnccc23)C1)NCc1ccc(F)c(F)c1
InChIInChI=1S/C25H27F2N3O/c26-23-8-6-19(13-24(23)27)14-29-25(31)9-7-18-3-2-12-30(16-18)17-21-5-1-4-20-15-28-11-10-22(20)21/h1,4-6,8,10-11,13,15,18H,2-3,7,9,12,14,16-17H2,(H,29,31)
InChIKeyPJMXLIAIKSWHCM-UHFFFAOYSA-N
XLogP4.82
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide (CID 45198406) is N-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide is O=C(CCC1CCCN(Cc2cccc3cnccc23)C1)NCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide?
The InChIKey is PJMXLIAIKSWHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O/c26-23-8-6-19(13-24(23)27)14-29-25(31)9-7-18-3-2-12-30(16-18)17-21-5-1-4-20-15-28-11-10-22(20)21/h1,4-6,8,10-11,13,15,18H,2-3,7,9,12,14,16-17H2,(H,29,31).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide?
N-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide has a molecular weight of 423.51 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-3-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]propanamide is sourced from PubChem (CID 45198406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).