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

C32H33ClN6O — CID 139663461

IUPAC(2R,4S)-2-benzyl-1-[2-[2-(5-chloro-1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
SMILESClc1ncnn1-c1ccccc1OCCN1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1
InChIInChI=1S/C32H33ClN6O/c33-32-36-23-37-39(32)30-12-6-7-13-31(30)40-19-18-38-17-15-26(21-27(38)20-24-8-2-1-3-9-24)35-22-25-14-16-34-29-11-5-4-10-28(25)29/h1-14,16,23,26-27,35H,15,17-22H2/t26-,27+/m0/s1
InChIKeyQZFZTAAFXCZOIZ-RRPNLBNLSA-N
MW553.11 g/mol
LogP5.71
Rot. Bonds10

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

(2R,4S)-2-benzyl-1-[2-[2-(5-chloro-1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine (PubChem CID 139663461) has the molecular formula C32H33ClN6O and a molecular weight of 553.11 g/mol. Its IUPAC name is (2R,4S)-2-benzyl-1-[2-[2-(5-chloro-1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name(2R,4S)-2-benzyl-1-[2-[2-(5-chloro-1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
PubChem CID139663461
Molecular FormulaC32H33ClN6O
Molecular Weight553.11 g/mol
Exact Mass552.24
IUPAC Name(2R,4S)-2-benzyl-1-[2-[2-(5-chloro-1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
SMILESClc1ncnn1-c1ccccc1OCCN1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1
InChIInChI=1S/C32H33ClN6O/c33-32-36-23-37-39(32)30-12-6-7-13-31(30)40-19-18-38-17-15-26(21-27(38)20-24-8-2-1-3-9-24)35-22-25-14-16-34-29-11-5-4-10-28(25)29/h1-14,16,23,26-27,35H,15,17-22H2/t26-,27+/m0/s1
InChIKeyQZFZTAAFXCZOIZ-RRPNLBNLSA-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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Related Compounds

(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
2-benzyl-1-(2,2-diphenylethyl)-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 54188664
2-benzyl-1-[(2,3-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 67732236
(2R,4S)-2-benzyl-1-[(2,4-dichlorophenyl)methyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine
CID 57094336
1-[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-2-phenylethanone
CID 54116273
[2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 54095606
[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 57042465
(3,5-dimethylphenyl)-[2-[(3-methoxyphenyl)methyl]-4-(quinolin-4-ylmethylamino)piperidin-1-yl]methanone
CID 54132236
N-(quinolin-4-ylmethyl)cyclohexanamine
CID 62337129
3-ethoxy-N-(quinolin-4-ylmethyl)cyclobutan-1-amine
CID 103917632
[(2S,4S)-2-benzyl-4-[(4-methoxynaphthalen-1-yl)methylamino]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 57065829
(2R,4S)-2-benzyl-1-(3,5-dichlorobenzoyl)-N-phenyl-4-(quinolin-4-ylmethylamino)piperidine-2-carboxamide
CID 67727162

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-benzyl-1-[2-[2-(5-chloro-1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
The IUPAC name of (2R,4S)-2-benzyl-1-[2-[2-(5-chloro-1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine (CID 139663461) is (2R,4S)-2-benzyl-1-[2-[2-(5-chloro-1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine.
What is the SMILES notation for (2R,4S)-2-benzyl-1-[2-[2-(5-chloro-1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
The canonical SMILES for (2R,4S)-2-benzyl-1-[2-[2-(5-chloro-1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine is Clc1ncnn1-c1ccccc1OCCN1CC[C@H](NCc2ccnc3ccccc23)C[C@H]1Cc1ccccc1.
What is the InChIKey of (2R,4S)-2-benzyl-1-[2-[2-(5-chloro-1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
The InChIKey is QZFZTAAFXCZOIZ-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H33ClN6O/c33-32-36-23-37-39(32)30-12-6-7-13-31(30)40-19-18-38-17-15-26(21-27(38)20-24-8-2-1-3-9-24)35-22-25-14-16-34-29-11-5-4-10-28(25)29/h1-14,16,23,26-27,35H,15,17-22H2/t26-,27+/m0/s1.
What are the key properties of (2R,4S)-2-benzyl-1-[2-[2-(5-chloro-1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine?
(2R,4S)-2-benzyl-1-[2-[2-(5-chloro-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 (2R,4S)-2-benzyl-1-[2-[2-(5-chloro-1,2,4-triazol-1-yl)phenoxy]ethyl]-N-(quinolin-4-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 139663461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).