(3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

C21H30FN5 — CID 95895747

IUPAC(3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(CN2CCCCC2)nnc1[C@@H]1CCCN(Cc2cccc(F)c2)C1
InChIInChI=1S/C21H30FN5/c1-25-20(16-26-10-3-2-4-11-26)23-24-21(25)18-8-6-12-27(15-18)14-17-7-5-9-19(22)13-17/h5,7,9,13,18H,2-4,6,8,10-12,14-16H2,1H3/t18-/m1/s1
InChIKeyCCHHQVLXGJCPAD-GOSISDBHSA-N
MW371.50 g/mol
LogP3.32
Rot. Bonds5

About (3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine

(3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (PubChem CID 95895747) has the molecular formula C21H30FN5 and a molecular weight of 371.50 g/mol. Its IUPAC name is (3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name(3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
PubChem CID95895747
Molecular FormulaC21H30FN5
Molecular Weight371.50 g/mol
Exact Mass371.25
IUPAC Name(3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
SMILESCn1c(CN2CCCCC2)nnc1[C@@H]1CCCN(Cc2cccc(F)c2)C1
InChIInChI=1S/C21H30FN5/c1-25-20(16-26-10-3-2-4-11-26)23-24-21(25)18-8-6-12-27(15-18)14-17-7-5-9-19(22)13-17/h5,7,9,13,18H,2-4,6,8,10-12,14-16H2,1H3/t18-/m1/s1
InChIKeyCCHHQVLXGJCPAD-GOSISDBHSA-N
XLogP3.32
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of (3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine (CID 95895747) is (3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for (3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for (3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is Cn1c(CN2CCCCC2)nnc1[C@@H]1CCCN(Cc2cccc(F)c2)C1.
What is the InChIKey of (3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
The InChIKey is CCHHQVLXGJCPAD-GOSISDBHSA-N. The full InChI is InChI=1S/C21H30FN5/c1-25-20(16-26-10-3-2-4-11-26)23-24-21(25)18-8-6-12-27(15-18)14-17-7-5-9-19(22)13-17/h5,7,9,13,18H,2-4,6,8,10-12,14-16H2,1H3/t18-/m1/s1.
What are the key properties of (3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine?
(3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine has a molecular weight of 371.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(3-fluorophenyl)methyl]-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 95895747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).