2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide

C16H18F3N5O2 — CID 97134538

IUPAC2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC[C@H](c2ncnn2-c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C16H18F3N5O2/c17-16(18,19)26-13-5-3-12(4-6-13)24-15(21-10-22-24)11-2-1-7-23(8-11)9-14(20)25/h3-6,10-11H,1-2,7-9H2,(H2,20,25)/t11-/m0/s1
InChIKeyCFIMRHVNMBXBKQ-NSHDSACASA-N
MW369.35 g/mol
LogP1.83
Rot. Bonds5

About 2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide

2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide (PubChem CID 97134538) has the molecular formula C16H18F3N5O2 and a molecular weight of 369.35 g/mol. Its IUPAC name is 2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide
PubChem CID97134538
Molecular FormulaC16H18F3N5O2
Molecular Weight369.35 g/mol
Exact Mass369.14
IUPAC Name2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide
SMILESNC(=O)CN1CCC[C@H](c2ncnn2-c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C16H18F3N5O2/c17-16(18,19)26-13-5-3-12(4-6-13)24-15(21-10-22-24)11-2-1-7-23(8-11)9-14(20)25/h3-6,10-11H,1-2,7-9H2,(H2,20,25)/t11-/m0/s1
InChIKeyCFIMRHVNMBXBKQ-NSHDSACASA-N
XLogP1.83
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide?
The IUPAC name of 2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide (CID 97134538) is 2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide.
What is the SMILES notation for 2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide?
The canonical SMILES for 2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide is NC(=O)CN1CCC[C@H](c2ncnn2-c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide?
The InChIKey is CFIMRHVNMBXBKQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H18F3N5O2/c17-16(18,19)26-13-5-3-12(4-6-13)24-15(21-10-22-24)11-2-1-7-23(8-11)9-14(20)25/h3-6,10-11H,1-2,7-9H2,(H2,20,25)/t11-/m0/s1.
What are the key properties of 2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide?
2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide has a molecular weight of 369.35 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[2-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 97134538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).