N-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide

C24H28FN3O2 — CID 92577155

IUPACN-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide
SMILESO=C(N[C@H](c1ccccn1)[C@H]1CCCN(CC2=CCCOC2)C1)c1cccc(F)c1
InChIInChI=1S/C24H28FN3O2/c25-21-9-3-7-19(14-21)24(29)27-23(22-10-1-2-11-26-22)20-8-4-12-28(16-20)15-18-6-5-13-30-17-18/h1-3,6-7,9-11,14,20,23H,4-5,8,12-13,15-17H2,(H,27,29)/t20-,23-/m0/s1
InChIKeyKJUIGHUOUUAGGZ-REWPJTCUSA-N
MW409.51 g/mol
LogP3.75
Rot. Bonds6

About N-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide

N-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide (PubChem CID 92577155) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide
PubChem CID92577155
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC NameN-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide
SMILESO=C(N[C@H](c1ccccn1)[C@H]1CCCN(CC2=CCCOC2)C1)c1cccc(F)c1
InChIInChI=1S/C24H28FN3O2/c25-21-9-3-7-19(14-21)24(29)27-23(22-10-1-2-11-26-22)20-8-4-12-28(16-20)15-18-6-5-13-30-17-18/h1-3,6-7,9-11,14,20,23H,4-5,8,12-13,15-17H2,(H,27,29)/t20-,23-/m0/s1
InChIKeyKJUIGHUOUUAGGZ-REWPJTCUSA-N
XLogP3.75
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-N-[[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]benzamide
CID 110228766
3-fluoro-N-[(S)-[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]benzamide
CID 95795487
N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide
CID 110228772
N-[(S)-[(3S)-1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide
CID 92577245
3-fluoro-N-[(S)-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]benzamide
CID 92572784
N-[(R)-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide
CID 92577278
3-fluoro-N-[[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]benzamide
CID 110228605
3-fluoro-N-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]benzamide
CID 110228651
N-[(R)-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide
CID 92561820
N-[[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]-2-methylbenzamide
CID 110228759
N-[(R)-[(3S)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]-pyridin-2-ylmethyl]thiophene-2-carboxamide
CID 92577202
2-methyl-N-[(S)-pyridin-2-yl-[(3R)-1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl]benzamide
CID 92561823

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide?
The IUPAC name of N-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide (CID 92577155) is N-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide.
What is the SMILES notation for N-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide?
The canonical SMILES for N-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide is O=C(N[C@H](c1ccccn1)[C@H]1CCCN(CC2=CCCOC2)C1)c1cccc(F)c1.
What is the InChIKey of N-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide?
The InChIKey is KJUIGHUOUUAGGZ-REWPJTCUSA-N. The full InChI is InChI=1S/C24H28FN3O2/c25-21-9-3-7-19(14-21)24(29)27-23(22-10-1-2-11-26-22)20-8-4-12-28(16-20)15-18-6-5-13-30-17-18/h1-3,6-7,9-11,14,20,23H,4-5,8,12-13,15-17H2,(H,27,29)/t20-,23-/m0/s1.
What are the key properties of N-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide?
N-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide has a molecular weight of 409.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[(3S)-1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethyl]-3-fluorobenzamide is sourced from PubChem (CID 92577155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).