N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

C21H30FN5O — CID 72905447

IUPACN-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
SMILESCc1nc(CCC(=O)N(C)CC2CCN(CCc3cccc(F)c3)CC2)n[nH]1
InChIInChI=1S/C21H30FN5O/c1-16-23-20(25-24-16)6-7-21(28)26(2)15-18-9-12-27(13-10-18)11-8-17-4-3-5-19(22)14-17/h3-5,14,18H,6-13,15H2,1-2H3,(H,23,24,25)
InChIKeyMERAGUWQOJXDGJ-UHFFFAOYSA-N
MW387.50 g/mol
LogP2.60
Rot. Bonds8

About N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide (PubChem CID 72905447) has the molecular formula C21H30FN5O and a molecular weight of 387.50 g/mol. Its IUPAC name is N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide.

Molecular Properties

Compound NameN-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
PubChem CID72905447
Molecular FormulaC21H30FN5O
Molecular Weight387.50 g/mol
Exact Mass387.24
IUPAC NameN-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide
SMILESCc1nc(CCC(=O)N(C)CC2CCN(CCc3cccc(F)c3)CC2)n[nH]1
InChIInChI=1S/C21H30FN5O/c1-16-23-20(25-24-16)6-7-21(28)26(2)15-18-9-12-27(13-10-18)11-8-17-4-3-5-19(22)14-17/h3-5,14,18H,6-13,15H2,1-2H3,(H,23,24,25)
InChIKeyMERAGUWQOJXDGJ-UHFFFAOYSA-N
XLogP2.60
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
The IUPAC name of N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide (CID 72905447) is N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide.
What is the SMILES notation for N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
The canonical SMILES for N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide is Cc1nc(CCC(=O)N(C)CC2CCN(CCc3cccc(F)c3)CC2)n[nH]1.
What is the InChIKey of N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
The InChIKey is MERAGUWQOJXDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O/c1-16-23-20(25-24-16)6-7-21(28)26(2)15-18-9-12-27(13-10-18)11-8-17-4-3-5-19(22)14-17/h3-5,14,18H,6-13,15H2,1-2H3,(H,23,24,25).
What are the key properties of N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide?
N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide has a molecular weight of 387.50 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-N-methyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide is sourced from PubChem (CID 72905447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).