[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone

C27H30ClN3O2 — CID 139350964

IUPAC[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCc1c(-c2ccnc(C(C)(C)C)c2)cncc1-c1ccc(C(=O)N2CCC(O)CC2)cc1Cl
InChIInChI=1S/C27H30ClN3O2/c1-17-22(18-7-10-30-25(14-18)27(2,3)4)15-29-16-23(17)21-6-5-19(13-24(21)28)26(33)31-11-8-20(32)9-12-31/h5-7,10,13-16,20,32H,8-9,11-12H2,1-4H3
InChIKeyMBOYOOTZYUDKFP-UHFFFAOYSA-N
MW464.01 g/mol
LogP5.67
Rot. Bonds3

About [4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone

[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 139350964) has the molecular formula C27H30ClN3O2 and a molecular weight of 464.01 g/mol. Its IUPAC name is [4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID139350964
Molecular FormulaC27H30ClN3O2
Molecular Weight464.01 g/mol
Exact Mass463.20
IUPAC Name[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESCc1c(-c2ccnc(C(C)(C)C)c2)cncc1-c1ccc(C(=O)N2CCC(O)CC2)cc1Cl
InChIInChI=1S/C27H30ClN3O2/c1-17-22(18-7-10-30-25(14-18)27(2,3)4)15-29-16-23(17)21-6-5-19(13-24(21)28)26(33)31-11-8-20(32)9-12-31/h5-7,10,13-16,20,32H,8-9,11-12H2,1-4H3
InChIKeyMBOYOOTZYUDKFP-UHFFFAOYSA-N
XLogP5.67
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.01
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-methylpiperidin-1-yl)methanone;4-[3-(2-tert-butyl-4-pyridinyl)phenyl]-3-chloro-N-methylaniline;4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chloro-N-methylaniline;[4-[2-(2-tert-butyl-4-pyridinyl)-4-pyridinyl]-3-chlorophenyl]-(4-methylpiperidin-1-yl)methanone;[4-[4-(2-tert-butyl-4-pyridinyl)-2-pyridinyl]-3-chlorophenyl]-(4-methylpiperidin-1-yl)methanone;[4-[6-(2-tert-butyl-4-pyridinyl)-2-pyridinyl]-3-chlorophenyl]-(4-methylpiperidin-1-yl)methanone
CID 157049809
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-morpholin-4-ylmethanone
CID 134273167
[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4R)-4-fluoro-3-hydroxypiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-(4-fluoro-3-hydroxypiperidin-1-yl)methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(3R,4S)-3-hydroxy-4-methylpiperidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone;[4-[5-(2-tert-butyl-4-pyridinyl)-3-pyridinyl]-3-chlorophenyl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 158013856
[(3R)-3-aminopiperidin-1-yl]-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone
CID 140844470
[(3S)-3-aminopiperidin-1-yl]-[4-[4-(2-tert-butyl-4-pyridinyl)thiophen-2-yl]-3-chlorophenyl]methanone
CID 140844454
1-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]-3-cyclopropylurea
CID 134277224
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 134273160
tert-butyl N-[1-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorobenzoyl]piperidin-3-yl]carbamate
CID 134273165
[3-chloro-4-[6-(4,4-difluorocyclohexen-1-yl)-5-pyridin-4-yl-3-pyridinyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 139350994
azepan-1-yl-(2-tert-butyl-4-pyridinyl)methanone
CID 4731353
(2-tert-butyl-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 4731355
(2-bromo-4-pyridinyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103752322

Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 139350964) is [4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone is Cc1c(-c2ccnc(C(C)(C)C)c2)cncc1-c1ccc(C(=O)N2CCC(O)CC2)cc1Cl.
What is the InChIKey of [4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is MBOYOOTZYUDKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O2/c1-17-22(18-7-10-30-25(14-18)27(2,3)4)15-29-16-23(17)21-6-5-19(13-24(21)28)26(33)31-11-8-20(32)9-12-31/h5-7,10,13-16,20,32H,8-9,11-12H2,1-4H3.
What are the key properties of [4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone?
[4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 464.01 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-tert-butyl-4-pyridinyl)-4-methyl-3-pyridinyl]-3-chlorophenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 139350964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).