4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide

C27H25FN4O4 — CID 25350304

IUPAC4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
SMILESCOc1cc(C(=O)N[C@H](c2ccccc2)c2nccn2C)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C27H25FN4O4/c1-32-15-14-29-26(32)25(18-6-4-3-5-7-18)31-27(34)19-8-13-22(23(16-19)35-2)36-17-24(33)30-21-11-9-20(28)10-12-21/h3-16,25H,17H2,1-2H3,(H,30,33)(H,31,34)/t25-/m1/s1
InChIKeyISXKDYKFRICAAW-RUZDIDTESA-N
MW488.52 g/mol
LogP4.10
Rot. Bonds9

About 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide

4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide (PubChem CID 25350304) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide.

Molecular Properties

Compound Name4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
PubChem CID25350304
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
SMILESCOc1cc(C(=O)N[C@H](c2ccccc2)c2nccn2C)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C27H25FN4O4/c1-32-15-14-29-26(32)25(18-6-4-3-5-7-18)31-27(34)19-8-13-22(23(16-19)35-2)36-17-24(33)30-21-11-9-20(28)10-12-21/h3-16,25H,17H2,1-2H3,(H,30,33)(H,31,34)/t25-/m1/s1
InChIKeyISXKDYKFRICAAW-RUZDIDTESA-N
XLogP4.10
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-hexoxy-3-methoxybenzamide
CID 55452675
3-methoxy-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 55772809
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4,5-trimethoxybenzamide
CID 46516165
3,4-dimethoxy-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46528524
2-(2-fluorophenoxy)-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]acetamide
CID 25367645
3,5-difluoro-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 17495226
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-dimethylbenzamide
CID 25367440
3-(diethylsulfamoyl)-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-methoxybenzamide
CID 42922984
4-benzamido-N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46537794
N-benzyl-4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxybenzamide
CID 4798347
3-fluoro-4-methyl-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 17451841
3-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 51259902

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide?
The IUPAC name of 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide (CID 25350304) is 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide.
What is the SMILES notation for 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide?
The canonical SMILES for 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide is COc1cc(C(=O)N[C@H](c2ccccc2)c2nccn2C)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide?
The InChIKey is ISXKDYKFRICAAW-RUZDIDTESA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-32-15-14-29-26(32)25(18-6-4-3-5-7-18)31-27(34)19-8-13-22(23(16-19)35-2)36-17-24(33)30-21-11-9-20(28)10-12-21/h3-16,25H,17H2,1-2H3,(H,30,33)(H,31,34)/t25-/m1/s1.
What are the key properties of 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide?
4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide has a molecular weight of 488.52 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxy-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide is sourced from PubChem (CID 25350304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).