(3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone

C23H22FN3OS — CID 169411370

IUPAC(3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone
SMILESCc1ccc(SC2CCN(C(=O)c3cc(F)cc(-c4cncnc4)c3)CC2)cc1
InChIInChI=1S/C23H22FN3OS/c1-16-2-4-21(5-3-16)29-22-6-8-27(9-7-22)23(28)18-10-17(11-20(24)12-18)19-13-25-15-26-14-19/h2-5,10-15,22H,6-9H2,1H3
InChIKeyYNUMMNWVZQSGGT-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.99
Rot. Bonds4

About (3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone

(3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone (PubChem CID 169411370) has the molecular formula C23H22FN3OS and a molecular weight of 407.51 g/mol. Its IUPAC name is (3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone
PubChem CID169411370
Molecular FormulaC23H22FN3OS
Molecular Weight407.51 g/mol
Exact Mass407.15
IUPAC Name(3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone
SMILESCc1ccc(SC2CCN(C(=O)c3cc(F)cc(-c4cncnc4)c3)CC2)cc1
InChIInChI=1S/C23H22FN3OS/c1-16-2-4-21(5-3-16)29-22-6-8-27(9-7-22)23(28)18-10-17(11-20(24)12-18)19-13-25-15-26-14-19/h2-5,10-15,22H,6-9H2,1H3
InChIKeyYNUMMNWVZQSGGT-UHFFFAOYSA-N
XLogP4.99
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(2-aminoethoxy)phenyl]-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone
CID 119059044
1-(3-fluoro-5-methylbenzoyl)piperidine-4-carboxamide
CID 119138735
[4-(bromomethyl)piperidin-1-yl]-(3-fluoro-5-methylphenyl)methanone
CID 113396040
4-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 10637346
N-[1-(4-pyrimidin-5-ylbenzoyl)piperidin-4-yl]acetamide
CID 134803759
(3-fluoro-5-methylphenyl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119559740
3-[4-(3,5-difluorophenyl)phenyl]-1-methyl-1-[1-(5-methylpyridine-3-carbonyl)piperidin-4-yl]urea
CID 20782384
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
(3-fluoroimidazo[1,2-a]pyridin-2-yl)-[4-(3-methylphenyl)sulfanylpiperidin-1-yl]methanone
CID 72904763
(1-methylpyrazol-4-yl)-[4-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methanone
CID 92615374
1-cyclopropyl-5-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]piperidin-2-one
CID 24790709
7-hydroxy-2-[4-(4-methylphenyl)sulfanylpiperidine-1-carbonyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-4-one
CID 119063085

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone?
The IUPAC name of (3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone (CID 169411370) is (3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone is Cc1ccc(SC2CCN(C(=O)c3cc(F)cc(-c4cncnc4)c3)CC2)cc1.
What is the InChIKey of (3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone?
The InChIKey is YNUMMNWVZQSGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3OS/c1-16-2-4-21(5-3-16)29-22-6-8-27(9-7-22)23(28)18-10-17(11-20(24)12-18)19-13-25-15-26-14-19/h2-5,10-15,22H,6-9H2,1H3.
What are the key properties of (3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone?
(3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone has a molecular weight of 407.51 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-5-pyrimidin-5-ylphenyl)-[4-(4-methylphenyl)sulfanylpiperidin-1-yl]methanone is sourced from PubChem (CID 169411370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).