[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol — IUPAC name, SMILES, InChIKey & properties

Name: [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol

[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol (PubChem CID 159462241) has the molecular formula C74H77Cl3F2N8O3 and a molecular weight of 1270.84 g/mol. Its IUPAC name is [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name	[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol
PubChem CID	159462241
Molecular Formula	C74H77Cl3F2N8O3
Molecular Weight	1270.84 g/mol
Exact Mass	1268.52
IUPAC Name	[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol
SMILES	C[C@@H]1CCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C[C@H]1F.C[C@H]1CCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C[C@@H]1F.Cc1ccc(-c2cncc(-c3ccnc(C(C)(C)O)c3)c2)c(Cl)c1
InChI	InChI=1S/2C27H29ClFN3O.C20H19ClN2O/c21-17-8-10-32(16-24(17)29)26(33)19-5-6-22(23(28)12-19)21-11-20(14-30-15-21)18-7-9-31-25(13-18)27(2,3)4;1-13-4-5-17(18(21)8-13)16-9-15(11-22-12-16)14-6-7-23-19(10-14)20(2,3)24/h25-7,9,11-15,17,24H,8,10,16H2,1-4H3;4-12,24H,1-3H3/t2*17-,24-;/m10./s1
InChIKey	LUSRXUZJVYTMME-MVVXITDZSA-N
XLogP	18.16
TPSA	138.19 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	9
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1270.84
LogP ≤ 5	18.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Analyze [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol?

The IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol (CID 159462241) is [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol.

What is the SMILES notation for [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol?

The canonical SMILES for [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol is C[C@@H]1CCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C[C@H]1F.C[C@H]1CCN(C(=O)c2ccc(-c3cncc(-c4ccnc(C(C)(C)C)c4)c3)c(Cl)c2)C[C@@H]1F.Cc1ccc(-c2cncc(-c3ccnc(C(C)(C)O)c3)c2)c(Cl)c1.

What is the InChIKey of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol?

The InChIKey is LUSRXUZJVYTMME-MVVXITDZSA-N. The full InChI is InChI=1S/2C27H29ClFN3O.C20H19ClN2O/c2*1-17-8-10-32(16-24(17)29)26(33)19-5-6-22(23(28)12-19)21-11-20(14-30-15-21)18-7-9-31-25(13-18)27(2,3)4;1-13-4-5-17(18(21)8-13)16-9-15(11-22-12-16)14-6-7-23-19(10-14)20(2,3)24/h2*5-7,9,11-15,17,24H,8,10,16H2,1-4H3;4-12,24H,1-3H3/t2*17-,24-;/m10./s1.

What are the key properties of [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol?

Where does this data come from?

All data for [4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3S,4R)-3-fluoro-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-fluoro-4-methylpiperidin-1-yl]methanone;2-[4-[5-(2-chloro-4-methylphenyl)-3-pyridinyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 159462241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).