N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide

C29H31FN4O4 — CID 135201138

IUPACN-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide
SMILESCOc1cccc(OC)c1CNC(=O)c1cc([C@@H]2CCNCC2COc2ccc3[nH]ncc3c2)ccc1F
InChIInChI=1S/C29H31FN4O4/c1-36-27-4-3-5-28(37-2)24(27)16-32-29(35)23-13-18(6-8-25(23)30)22-10-11-31-14-20(22)17-38-21-7-9-26-19(12-21)15-33-34-26/h3-9,12-13,15,20,22,31H,10-11,14,16-17H2,1-2H3,(H,32,35)(H,33,34)/t20?,22-/m0/s1
InChIKeyOUYIPARBZJGTDO-IAXKEJLGSA-N
MW518.59 g/mol
LogP4.42
Rot. Bonds9

About N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide

N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide (PubChem CID 135201138) has the molecular formula C29H31FN4O4 and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide
PubChem CID135201138
Molecular FormulaC29H31FN4O4
Molecular Weight518.59 g/mol
Exact Mass518.23
IUPAC NameN-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide
SMILESCOc1cccc(OC)c1CNC(=O)c1cc([C@@H]2CCNCC2COc2ccc3[nH]ncc3c2)ccc1F
InChIInChI=1S/C29H31FN4O4/c1-36-27-4-3-5-28(37-2)24(27)16-32-29(35)23-13-18(6-8-25(23)30)22-10-11-31-14-20(22)17-38-21-7-9-26-19(12-21)15-33-34-26/h3-9,12-13,15,20,22,31H,10-11,14,16-17H2,1-2H3,(H,32,35)(H,33,34)/t20?,22-/m0/s1
InChIKeyOUYIPARBZJGTDO-IAXKEJLGSA-N
XLogP4.42
TPSA97.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide?
The IUPAC name of N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide (CID 135201138) is N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide.
What is the SMILES notation for N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide?
The canonical SMILES for N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide is COc1cccc(OC)c1CNC(=O)c1cc([C@@H]2CCNCC2COc2ccc3[nH]ncc3c2)ccc1F.
What is the InChIKey of N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide?
The InChIKey is OUYIPARBZJGTDO-IAXKEJLGSA-N. The full InChI is InChI=1S/C29H31FN4O4/c1-36-27-4-3-5-28(37-2)24(27)16-32-29(35)23-13-18(6-8-25(23)30)22-10-11-31-14-20(22)17-38-21-7-9-26-19(12-21)15-33-34-26/h3-9,12-13,15,20,22,31H,10-11,14,16-17H2,1-2H3,(H,32,35)(H,33,34)/t20?,22-/m0/s1.
What are the key properties of N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide?
N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide has a molecular weight of 518.59 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethoxyphenyl)methyl]-2-fluoro-5-[(4R)-3-(1H-indazol-5-yloxymethyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 135201138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).