(3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine

C20H27ClN4O2 — CID 97249278

IUPAC(3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
SMILESCc1nc(C)n(C[C@@H]2CCCN(C[C@@H]3CO[C@H](c4ccc(Cl)cc4)O3)C2)n1
InChIInChI=1S/C20H27ClN4O2/c1-14-22-15(2)25(23-14)11-16-4-3-9-24(10-16)12-19-13-26-20(27-19)17-5-7-18(21)8-6-17/h5-8,16,19-20H,3-4,9-13H2,1-2H3/t16-,19-,20+/m1/s1
InChIKeyGMGJUBWBSBPKGX-AHRSYUTCSA-N
MW390.92 g/mol
LogP3.37
Rot. Bonds5

About (3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine

(3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine (PubChem CID 97249278) has the molecular formula C20H27ClN4O2 and a molecular weight of 390.92 g/mol. Its IUPAC name is (3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine.

Molecular Properties

Compound Name(3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
PubChem CID97249278
Molecular FormulaC20H27ClN4O2
Molecular Weight390.92 g/mol
Exact Mass390.18
IUPAC Name(3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
SMILESCc1nc(C)n(C[C@@H]2CCCN(C[C@@H]3CO[C@H](c4ccc(Cl)cc4)O3)C2)n1
InChIInChI=1S/C20H27ClN4O2/c1-14-22-15(2)25(23-14)11-16-4-3-9-24(10-16)12-19-13-26-20(27-19)17-5-7-18(21)8-6-17/h5-8,16,19-20H,3-4,9-13H2,1-2H3/t16-,19-,20+/m1/s1
InChIKeyGMGJUBWBSBPKGX-AHRSYUTCSA-N
XLogP3.37
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.92
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine?
The IUPAC name of (3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine (CID 97249278) is (3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine.
What is the SMILES notation for (3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine?
The canonical SMILES for (3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine is Cc1nc(C)n(C[C@@H]2CCCN(C[C@@H]3CO[C@H](c4ccc(Cl)cc4)O3)C2)n1.
What is the InChIKey of (3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine?
The InChIKey is GMGJUBWBSBPKGX-AHRSYUTCSA-N. The full InChI is InChI=1S/C20H27ClN4O2/c1-14-22-15(2)25(23-14)11-16-4-3-9-24(10-16)12-19-13-26-20(27-19)17-5-7-18(21)8-6-17/h5-8,16,19-20H,3-4,9-13H2,1-2H3/t16-,19-,20+/m1/s1.
What are the key properties of (3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine?
(3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine has a molecular weight of 390.92 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[(2S,4R)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl]-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine is sourced from PubChem (CID 97249278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).