(3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine

C15H21F3N6 — CID 100736394

IUPAC(3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
SMILESCCCn1ncnc1CN1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C15H21F3N6/c1-2-5-24-13(20-10-21-24)9-23-6-3-4-11(8-23)14-19-7-12(22-14)15(16,17)18/h7,10-11H,2-6,8-9H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyISMPDXZFMULWMF-NSHDSACASA-N
MW342.37 g/mol
LogP2.81
Rot. Bonds5

About (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine

(3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine (PubChem CID 100736394) has the molecular formula C15H21F3N6 and a molecular weight of 342.37 g/mol. Its IUPAC name is (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine.

Molecular Properties

Compound Name(3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
PubChem CID100736394
Molecular FormulaC15H21F3N6
Molecular Weight342.37 g/mol
Exact Mass342.18
IUPAC Name(3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine
SMILESCCCn1ncnc1CN1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1
InChIInChI=1S/C15H21F3N6/c1-2-5-24-13(20-10-21-24)9-23-6-3-4-11(8-23)14-19-7-12(22-14)15(16,17)18/h7,10-11H,2-6,8-9H2,1H3,(H,19,22)/t11-/m0/s1
InChIKeyISMPDXZFMULWMF-NSHDSACASA-N
XLogP2.81
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine?
The IUPAC name of (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine (CID 100736394) is (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine.
What is the SMILES notation for (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine?
The canonical SMILES for (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine is CCCn1ncnc1CN1CCC[C@H](c2ncc(C(F)(F)F)[nH]2)C1.
What is the InChIKey of (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine?
The InChIKey is ISMPDXZFMULWMF-NSHDSACASA-N. The full InChI is InChI=1S/C15H21F3N6/c1-2-5-24-13(20-10-21-24)9-23-6-3-4-11(8-23)14-19-7-12(22-14)15(16,17)18/h7,10-11H,2-6,8-9H2,1H3,(H,19,22)/t11-/m0/s1.
What are the key properties of (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine?
(3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine has a molecular weight of 342.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-propyl-1,2,4-triazol-3-yl)methyl]-3-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidine is sourced from PubChem (CID 100736394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).