N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide

C25H31FN6O2 — CID 164615382

IUPACN-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
SMILESC[C@H](Oc1ccc(C(=O)NCCC[C@@]2(F)CCCNC2)cc1-c1cn(C)nn1)c1ccccn1
InChIInChI=1S/C25H31FN6O2/c1-18(21-7-3-4-13-28-21)34-23-9-8-19(15-20(23)22-16-32(2)31-30-22)24(33)29-14-6-11-25(26)10-5-12-27-17-25/h3-4,7-9,13,15-16,18,27H,5-6,10-12,14,17H2,1-2H3,(H,29,33)/t18-,25-/m0/s1
InChIKeyDPXNGLXEUAFTKB-BVZFJXPGSA-N
MW466.56 g/mol
LogP3.62
Rot. Bonds9

About N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide

N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide (PubChem CID 164615382) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide.

Molecular Properties

Compound NameN-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
PubChem CID164615382
Molecular FormulaC25H31FN6O2
Molecular Weight466.56 g/mol
Exact Mass466.25
IUPAC NameN-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide
SMILESC[C@H](Oc1ccc(C(=O)NCCC[C@@]2(F)CCCNC2)cc1-c1cn(C)nn1)c1ccccn1
InChIInChI=1S/C25H31FN6O2/c1-18(21-7-3-4-13-28-21)34-23-9-8-19(15-20(23)22-16-32(2)31-30-22)24(33)29-14-6-11-25(26)10-5-12-27-17-25/h3-4,7-9,13,15-16,18,27H,5-6,10-12,14,17H2,1-2H3,(H,29,33)/t18-,25-/m0/s1
InChIKeyDPXNGLXEUAFTKB-BVZFJXPGSA-N
XLogP3.62
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
The IUPAC name of N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide (CID 164615382) is N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide.
What is the SMILES notation for N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
The canonical SMILES for N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide is C[C@H](Oc1ccc(C(=O)NCCC[C@@]2(F)CCCNC2)cc1-c1cn(C)nn1)c1ccccn1.
What is the InChIKey of N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
The InChIKey is DPXNGLXEUAFTKB-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-18(21-7-3-4-13-28-21)34-23-9-8-19(15-20(23)22-16-32(2)31-30-22)24(33)29-14-6-11-25(26)10-5-12-27-17-25/h3-4,7-9,13,15-16,18,27H,5-6,10-12,14,17H2,1-2H3,(H,29,33)/t18-,25-/m0/s1.
What are the key properties of N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide?
N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide has a molecular weight of 466.56 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3S)-3-fluoropiperidin-3-yl]propyl]-3-(1-methyltriazol-4-yl)-4-[(1S)-1-pyridin-2-ylethoxy]benzamide is sourced from PubChem (CID 164615382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).