N-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide

C20H29FN6O3 — CID 54312079

IUPACN-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide
SMILESCCC(=O)N(c1ccccc1F)[C@@H]1CCN(CCn2nnn(CC)c2=O)C[C@@H]1OC
InChIInChI=1S/C20H29FN6O3/c1-4-19(28)27(16-9-7-6-8-15(16)21)17-10-11-24(14-18(17)30-3)12-13-26-20(29)25(5-2)22-23-26/h6-9,17-18H,4-5,10-14H2,1-3H3/t17-,18+/m1/s1
InChIKeySLPFCZOKWZBDDG-MSOLQXFVSA-N
MW420.49 g/mol
LogP1.13
Rot. Bonds8

About N-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide

N-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 54312079) has the molecular formula C20H29FN6O3 and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide
PubChem CID54312079
Molecular FormulaC20H29FN6O3
Molecular Weight420.49 g/mol
Exact Mass420.23
IUPAC NameN-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide
SMILESCCC(=O)N(c1ccccc1F)[C@@H]1CCN(CCn2nnn(CC)c2=O)C[C@@H]1OC
InChIInChI=1S/C20H29FN6O3/c1-4-19(28)27(16-9-7-6-8-15(16)21)17-10-11-24(14-18(17)30-3)12-13-26-20(29)25(5-2)22-23-26/h6-9,17-18H,4-5,10-14H2,1-3H3/t17-,18+/m1/s1
InChIKeySLPFCZOKWZBDDG-MSOLQXFVSA-N
XLogP1.13
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of N-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide (CID 54312079) is N-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for N-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for N-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide is CCC(=O)N(c1ccccc1F)[C@@H]1CCN(CCn2nnn(CC)c2=O)C[C@@H]1OC.
What is the InChIKey of N-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide?
The InChIKey is SLPFCZOKWZBDDG-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H29FN6O3/c1-4-19(28)27(16-9-7-6-8-15(16)21)17-10-11-24(14-18(17)30-3)12-13-26-20(29)25(5-2)22-23-26/h6-9,17-18H,4-5,10-14H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of N-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide?
N-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 420.49 g/mol, XLogP of 1.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[2-(4-ethyl-5-oxotetrazol-1-yl)ethyl]-3-methoxypiperidin-4-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 54312079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).