(2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide

C18H24FN5O — CID 95315339

IUPAC(2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide
SMILESCc1nc(C)n(C[C@H]2CCCCN2[C@H](C(N)=O)c2ccc(F)cc2)n1
InChIInChI=1S/C18H24FN5O/c1-12-21-13(2)24(22-12)11-16-5-3-4-10-23(16)17(18(20)25)14-6-8-15(19)9-7-14/h6-9,16-17H,3-5,10-11H2,1-2H3,(H2,20,25)/t16-,17+/m1/s1
InChIKeyKWVRQYRZGJVQSN-SJORKVTESA-N
MW345.42 g/mol
LogP2.12
Rot. Bonds5

About (2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide

(2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide (PubChem CID 95315339) has the molecular formula C18H24FN5O and a molecular weight of 345.42 g/mol. Its IUPAC name is (2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name(2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide
PubChem CID95315339
Molecular FormulaC18H24FN5O
Molecular Weight345.42 g/mol
Exact Mass345.20
IUPAC Name(2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide
SMILESCc1nc(C)n(C[C@H]2CCCCN2[C@H](C(N)=O)c2ccc(F)cc2)n1
InChIInChI=1S/C18H24FN5O/c1-12-21-13(2)24(22-12)11-16-5-3-4-10-23(16)17(18(20)25)14-6-8-15(19)9-7-14/h6-9,16-17H,3-5,10-11H2,1-2H3,(H2,20,25)/t16-,17+/m1/s1
InChIKeyKWVRQYRZGJVQSN-SJORKVTESA-N
XLogP2.12
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide
CID 95315338
(2R)-2-(4-fluorophenyl)-2-[(2R)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]acetamide
CID 98761671
2-[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]triazol-1-yl]-2-(4-fluorophenyl)acetamide
CID 146135411
(2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide
CID 95300748
(2S)-2-[(2S)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]-N-pyrimidin-2-ylpropanamide
CID 95300746
(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-1-(2-methylprop-2-enyl)piperidine
CID 95305553
(2R)-2-phenyl-2-[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]acetamide
CID 129426089
(2R)-2-(4-cyanophenyl)-2-[(2R)-2-(morpholin-4-ylmethyl)piperidin-1-yl]acetamide
CID 97237736
2-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide
CID 86895470
2-(4-fluorophenyl)-2-pyrrolidin-1-ylacetamide
CID 82114619
1-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124565090
6-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-methyl-[1,2,4]triazolo[4,3-b]pyridazine
CID 154748330

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of (2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide (CID 95315339) is (2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for (2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for (2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide is Cc1nc(C)n(C[C@H]2CCCCN2[C@H](C(N)=O)c2ccc(F)cc2)n1.
What is the InChIKey of (2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide?
The InChIKey is KWVRQYRZGJVQSN-SJORKVTESA-N. The full InChI is InChI=1S/C18H24FN5O/c1-12-21-13(2)24(22-12)11-16-5-3-4-10-23(16)17(18(20)25)14-6-8-15(19)9-7-14/h6-9,16-17H,3-5,10-11H2,1-2H3,(H2,20,25)/t16-,17+/m1/s1.
What are the key properties of (2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide?
(2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide has a molecular weight of 345.42 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R)-2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 95315339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).