[(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone

C23H31BFNO4S — CID 174067630

IUPAC[(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](C)C[C@@H](F)C2)cc2sc(B3OC(C)(C)C(C)(C)O3)c(C)c12
InChIInChI=1S/C23H31BFNO4S/c1-13-8-16(25)12-26(11-13)21(27)15-9-17(28-7)19-14(2)20(31-18(19)10-15)24-29-22(3,4)23(5,6)30-24/h9-10,13,16H,8,11-12H2,1-7H3/t13-,16-/m1/s1
InChIKeyPRTVKGMQCKOUOD-CZUORRHYSA-N
MW447.38 g/mol
LogP4.34
Rot. Bonds3

About [(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone

[(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone (PubChem CID 174067630) has the molecular formula C23H31BFNO4S and a molecular weight of 447.38 g/mol. Its IUPAC name is [(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone.

Molecular Properties

Compound Name[(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone
PubChem CID174067630
Molecular FormulaC23H31BFNO4S
Molecular Weight447.38 g/mol
Exact Mass447.21
IUPAC Name[(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone
SMILESCOc1cc(C(=O)N2C[C@H](C)C[C@@H](F)C2)cc2sc(B3OC(C)(C)C(C)(C)O3)c(C)c12
InChIInChI=1S/C23H31BFNO4S/c1-13-8-16(25)12-26(11-13)21(27)15-9-17(28-7)19-14(2)20(31-18(19)10-15)24-29-22(3,4)23(5,6)30-24/h9-10,13,16H,8,11-12H2,1-7H3/t13-,16-/m1/s1
InChIKeyPRTVKGMQCKOUOD-CZUORRHYSA-N
XLogP4.34
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone with MolForge

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Related Compounds

(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
(3-fluoropyrrolidin-1-yl)-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731502
(3,5-dimethoxy-4-methylphenyl)-(3,5-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 119564733
(3-amino-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 16786462
(3,5-dimethoxy-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119580704
[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-(3-methylpiperazin-1-yl)methanone
CID 176731032
[(3R)-3-methylpyrrolidin-1-yl]-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 171430476
(3-bromo-4-ethoxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 35864203
[(3R,5R)-2-tert-butyl-5-fluoro-1-(4-methoxy-3-methyl-1-benzothiophene-6-carbonyl)piperidin-3-yl] carbamate
CID 175796121
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 25486073
(4-methoxypiperidin-1-yl)-[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
CID 176731437
[(3R,5S)-3,5-dimethylpiperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 717990

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone?
The IUPAC name of [(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone (CID 174067630) is [(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone.
What is the SMILES notation for [(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone?
The canonical SMILES for [(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone is COc1cc(C(=O)N2C[C@H](C)C[C@@H](F)C2)cc2sc(B3OC(C)(C)C(C)(C)O3)c(C)c12.
What is the InChIKey of [(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone?
The InChIKey is PRTVKGMQCKOUOD-CZUORRHYSA-N. The full InChI is InChI=1S/C23H31BFNO4S/c1-13-8-16(25)12-26(11-13)21(27)15-9-17(28-7)19-14(2)20(31-18(19)10-15)24-29-22(3,4)23(5,6)30-24/h9-10,13,16H,8,11-12H2,1-7H3/t13-,16-/m1/s1.
What are the key properties of [(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone?
[(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone has a molecular weight of 447.38 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-3-fluoro-5-methylpiperidin-1-yl]-[4-methoxy-3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzothiophen-6-yl]methanone is sourced from PubChem (CID 174067630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).