3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide

C34H30F2N6O4 — CID 155924858

IUPAC3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3cn(CC(=O)Nc4ccccc4)nn3)c2)cc1
InChIInChI=1S/C34H30F2N6O4/c1-41(28-11-13-29(46-2)14-12-28)34(45)30(17-22-15-25(35)19-26(36)16-22)38-33(44)24-8-6-7-23(18-24)31-20-42(40-39-31)21-32(43)37-27-9-4-3-5-10-27/h3-16,18-20,30H,17,21H2,1-2H3,(H,37,43)(H,38,44)/t30-/m0/s1
InChIKeyAHSGQEMAGXVBIC-PMERELPUSA-N
MW624.65 g/mol
LogP4.87
Rot. Bonds11

About 3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide

3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide (PubChem CID 155924858) has the molecular formula C34H30F2N6O4 and a molecular weight of 624.65 g/mol. Its IUPAC name is 3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide
PubChem CID155924858
Molecular FormulaC34H30F2N6O4
Molecular Weight624.65 g/mol
Exact Mass624.23
IUPAC Name3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3cn(CC(=O)Nc4ccccc4)nn3)c2)cc1
InChIInChI=1S/C34H30F2N6O4/c1-41(28-11-13-29(46-2)14-12-28)34(45)30(17-22-15-25(35)19-26(36)16-22)38-33(44)24-8-6-7-23(18-24)31-20-42(40-39-31)21-32(43)37-27-9-4-3-5-10-27/h3-16,18-20,30H,17,21H2,1-2H3,(H,37,43)(H,38,44)/t30-/m0/s1
InChIKeyAHSGQEMAGXVBIC-PMERELPUSA-N
XLogP4.87
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.65
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide (CID 155924858) is 3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide is COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3cn(CC(=O)Nc4ccccc4)nn3)c2)cc1.
What is the InChIKey of 3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide?
The InChIKey is AHSGQEMAGXVBIC-PMERELPUSA-N. The full InChI is InChI=1S/C34H30F2N6O4/c1-41(28-11-13-29(46-2)14-12-28)34(45)30(17-22-15-25(35)19-26(36)16-22)38-33(44)24-8-6-7-23(18-24)31-20-42(40-39-31)21-32(43)37-27-9-4-3-5-10-27/h3-16,18-20,30H,17,21H2,1-2H3,(H,37,43)(H,38,44)/t30-/m0/s1.
What are the key properties of 3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide?
3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide has a molecular weight of 624.65 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-anilino-2-oxoethyl)triazol-4-yl]-N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 155924858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).