(6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid

C20H27ClN6O2 — CID 126642089

IUPAC(6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESNc1nc(N2CCC(N3CC(C(=O)O)CC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C20H27ClN6O2/c21-15-4-1-13(2-5-15)11-17-6-3-14(18(28)29)12-27(17)16-7-9-26(10-8-16)20-23-19(22)24-25-20/h1-2,4-5,14,16-17H,3,6-12H2,(H,28,29)(H3,22,23,24,25)/t14?,17-/m1/s1
InChIKeyOKZFRQXOBDDWBD-FBMWCMRBSA-N
MW418.93 g/mol
LogP2.42
Rot. Bonds5

About (6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid

(6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid (PubChem CID 126642089) has the molecular formula C20H27ClN6O2 and a molecular weight of 418.93 g/mol. Its IUPAC name is (6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
PubChem CID126642089
Molecular FormulaC20H27ClN6O2
Molecular Weight418.93 g/mol
Exact Mass418.19
IUPAC Name(6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid
SMILESNc1nc(N2CCC(N3CC(C(=O)O)CC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1
InChIInChI=1S/C20H27ClN6O2/c21-15-4-1-13(2-5-15)11-17-6-3-14(18(28)29)12-27(17)16-7-9-26(10-8-16)20-23-19(22)24-25-20/h1-2,4-5,14,16-17H,3,6-12H2,(H,28,29)(H3,22,23,24,25)/t14?,17-/m1/s1
InChIKeyOKZFRQXOBDDWBD-FBMWCMRBSA-N
XLogP2.42
TPSA111.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of (6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid (CID 126642089) is (6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid is Nc1nc(N2CCC(N3CC(C(=O)O)CC[C@@H]3Cc3ccc(Cl)cc3)CC2)n[nH]1.
What is the InChIKey of (6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
The InChIKey is OKZFRQXOBDDWBD-FBMWCMRBSA-N. The full InChI is InChI=1S/C20H27ClN6O2/c21-15-4-1-13(2-5-15)11-17-6-3-14(18(28)29)12-27(17)16-7-9-26(10-8-16)20-23-19(22)24-25-20/h1-2,4-5,14,16-17H,3,6-12H2,(H,28,29)(H3,22,23,24,25)/t14?,17-/m1/s1.
What are the key properties of (6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid?
(6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid has a molecular weight of 418.93 g/mol, XLogP of 2.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-6-[(4-chlorophenyl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 126642089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).