2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine

C35H33FN2O — CID 155908964

IUPAC2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine
SMILESCc1cccnc1-c1cc(COCc2ccccc2)ccc1-c1ccc(C(C)(C)C)cc1-c1ccc(F)cn1
InChIInChI=1S/C35H33FN2O/c1-24-9-8-18-37-34(24)32-19-26(23-39-22-25-10-6-5-7-11-25)12-15-30(32)29-16-13-27(35(2,3)4)20-31(29)33-17-14-28(36)21-38-33/h5-21H,22-23H2,1-4H3
InChIKeyPRJCXNFRJAMEJU-UHFFFAOYSA-N
MW516.66 g/mol
LogP8.94
Rot. Bonds7

About 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine

2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine (PubChem CID 155908964) has the molecular formula C35H33FN2O and a molecular weight of 516.66 g/mol. Its IUPAC name is 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine.

Molecular Properties

Compound Name2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine
PubChem CID155908964
Molecular FormulaC35H33FN2O
Molecular Weight516.66 g/mol
Exact Mass516.26
IUPAC Name2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine
SMILESCc1cccnc1-c1cc(COCc2ccccc2)ccc1-c1ccc(C(C)(C)C)cc1-c1ccc(F)cn1
InChIInChI=1S/C35H33FN2O/c1-24-9-8-18-37-34(24)32-19-26(23-39-22-25-10-6-5-7-11-25)12-15-30(32)29-16-13-27(35(2,3)4)20-31(29)33-17-14-28(36)21-38-33/h5-21H,22-23H2,1-4H3
InChIKeyPRJCXNFRJAMEJU-UHFFFAOYSA-N
XLogP8.94
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.66
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1'-[4-[1-(4-Fluorophenyl)indol-3-yl]butyl]spiro[1,3-dihydroisochromene-4,4'-piperidine]
CID 11754399
1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-5-propan-2-ylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 10051533
1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]-6-methylspiro[1H-2-benzofuran-3,4'-piperidine]
CID 10322400
2-[3-[(4-Phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine
CID 58993510
6-[3-[(4-Phenylpiperidin-4-yl)methoxymethyl]-5-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 58993629
8-[[3-[Bis(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]quinoline
CID 44529537
Pyridine, 3-(((2'-fluoro(1,1'-biphenyl)-4-yl)methoxy)methyl)-, hydrochloride
CID 3066120
3-[1-(4-fluorophenyl)-5-[6-(trifluoromethyl)-3-pyridinyl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
CID 162640336
(4R)-2-(3-fluoro-2-pyridinyl)-4-(naphthalen-2-ylmethyl)-4,5-dihydro-1,3-oxazole
CID 132568794
6,6'-(4,4'-Di-tert-butyl-5,5'-dimethoxy-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908885
2-(5'-(Benzyloxy)-4,4'-di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908907
6,6'-(5,5'-Bis(benzyloxy)-4,4'-di-tert-butyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-fluoropyridine)
CID 155908908

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine?
The IUPAC name of 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine (CID 155908964) is 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine.
What is the SMILES notation for 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine?
The canonical SMILES for 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine is Cc1cccnc1-c1cc(COCc2ccccc2)ccc1-c1ccc(C(C)(C)C)cc1-c1ccc(F)cn1.
What is the InChIKey of 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine?
The InChIKey is PRJCXNFRJAMEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN2O/c1-24-9-8-18-37-34(24)32-19-26(23-39-22-25-10-6-5-7-11-25)12-15-30(32)29-16-13-27(35(2,3)4)20-31(29)33-17-14-28(36)21-38-33/h5-21H,22-23H2,1-4H3.
What are the key properties of 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine?
2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine has a molecular weight of 516.66 g/mol, XLogP of 8.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-(phenylmethoxymethyl)phenyl]-3-methylpyridine is sourced from PubChem (CID 155908964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).