(2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine

C32H33ClN6O — CID 57048940

IUPAC(2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
SMILESClc1ccc(-n2cncn2)c(OCCN2CC[C@H](NCc3ccnc4ccccc34)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C32H33ClN6O/c33-26-10-11-31(39-23-34-22-37-39)32(19-26)40-17-16-38-15-13-27(20-28(38)18-24-6-2-1-3-7-24)36-21-25-12-14-35-30-9-5-4-8-29(25)30/h1-12,14,19,22-23,27-28,36H,13,15-18,20-21H2/t27-,28-/m0/s1
InChIKeyYZQVXPFBGXJAGT-NSOVKSMOSA-N
MW553.11 g/mol
LogP5.71
Rot. Bonds10

About (2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine

(2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine (PubChem CID 57048940) has the molecular formula C32H33ClN6O and a molecular weight of 553.11 g/mol. Its IUPAC name is (2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name(2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
PubChem CID57048940
Molecular FormulaC32H33ClN6O
Molecular Weight553.11 g/mol
Exact Mass552.24
IUPAC Name(2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
SMILESClc1ccc(-n2cncn2)c(OCCN2CC[C@H](NCc3ccnc4ccccc34)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C32H33ClN6O/c33-26-10-11-31(39-23-34-22-37-39)32(19-26)40-17-16-38-15-13-27(20-28(38)18-24-6-2-1-3-7-24)36-21-25-12-14-35-30-9-5-4-8-29(25)30/h1-12,14,19,22-23,27-28,36H,13,15-18,20-21H2/t27-,28-/m0/s1
InChIKeyYZQVXPFBGXJAGT-NSOVKSMOSA-N
XLogP5.71
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.11
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
The IUPAC name of (2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine (CID 57048940) is (2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine.
What is the SMILES notation for (2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
The canonical SMILES for (2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine is Clc1ccc(-n2cncn2)c(OCCN2CC[C@H](NCc3ccnc4ccccc34)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of (2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
The InChIKey is YZQVXPFBGXJAGT-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H33ClN6O/c33-26-10-11-31(39-23-34-22-37-39)32(19-26)40-17-16-38-15-13-27(20-28(38)18-24-6-2-1-3-7-24)36-21-25-12-14-35-30-9-5-4-8-29(25)30/h1-12,14,19,22-23,27-28,36H,13,15-18,20-21H2/t27-,28-/m0/s1.
What are the key properties of (2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
(2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine has a molecular weight of 553.11 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-benzyl-1-[2-[5-chloro-2-(1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 57048940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).