2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide

C14H23F3N6O — CID 99797094

IUPAC2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide
SMILESCC(C)C(=O)NC[C@@H]1CCCN(Cc2nnnn2CC(F)(F)F)C1
InChIInChI=1S/C14H23F3N6O/c1-10(2)13(24)18-6-11-4-3-5-22(7-11)8-12-19-20-21-23(12)9-14(15,16)17/h10-11H,3-9H2,1-2H3,(H,18,24)/t11-/m0/s1
InChIKeyMNQKAIWLZQAUQY-NSHDSACASA-N
MW348.37 g/mol
LogP1.22
Rot. Bonds6

About 2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide

2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide (PubChem CID 99797094) has the molecular formula C14H23F3N6O and a molecular weight of 348.37 g/mol. Its IUPAC name is 2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide
PubChem CID99797094
Molecular FormulaC14H23F3N6O
Molecular Weight348.37 g/mol
Exact Mass348.19
IUPAC Name2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide
SMILESCC(C)C(=O)NC[C@@H]1CCCN(Cc2nnnn2CC(F)(F)F)C1
InChIInChI=1S/C14H23F3N6O/c1-10(2)13(24)18-6-11-4-3-5-22(7-11)8-12-19-20-21-23(12)9-14(15,16)17/h10-11H,3-9H2,1-2H3,(H,18,24)/t11-/m0/s1
InChIKeyMNQKAIWLZQAUQY-NSHDSACASA-N
XLogP1.22
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide?
The IUPAC name of 2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide (CID 99797094) is 2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide?
The canonical SMILES for 2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide is CC(C)C(=O)NC[C@@H]1CCCN(Cc2nnnn2CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide?
The InChIKey is MNQKAIWLZQAUQY-NSHDSACASA-N. The full InChI is InChI=1S/C14H23F3N6O/c1-10(2)13(24)18-6-11-4-3-5-22(7-11)8-12-19-20-21-23(12)9-14(15,16)17/h10-11H,3-9H2,1-2H3,(H,18,24)/t11-/m0/s1.
What are the key properties of 2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide?
2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide has a molecular weight of 348.37 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[(3S)-1-[[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]methyl]piperidin-3-yl]methyl]propanamide is sourced from PubChem (CID 99797094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).