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

C33H28F2N6O5 — CID 155925734

IUPACN-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]-3-[1-[(2-nitrophenyl)methyl]triazol-4-yl]benzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3cn(Cc4ccccc4[N+](=O)[O-])nn3)c2)cc1
InChIInChI=1S/C33H28F2N6O5/c1-39(27-10-12-28(46-2)13-11-27)33(43)29(16-21-14-25(34)18-26(35)15-21)36-32(42)23-8-5-7-22(17-23)30-20-40(38-37-30)19-24-6-3-4-9-31(24)41(44)45/h3-15,17-18,20,29H,16,19H2,1-2H3,(H,36,42)/t29-/m0/s1
InChIKeyDMOHQMNTOHYBHG-LJAQVGFWSA-N
MW626.62 g/mol
LogP5.19
Rot. Bonds11

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

N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]-3-[1-[(2-nitrophenyl)methyl]triazol-4-yl]benzamide (PubChem CID 155925734) has the molecular formula C33H28F2N6O5 and a molecular weight of 626.62 g/mol. Its IUPAC name is N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]-3-[1-[(2-nitrophenyl)methyl]triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]-3-[1-[(2-nitrophenyl)methyl]triazol-4-yl]benzamide
PubChem CID155925734
Molecular FormulaC33H28F2N6O5
Molecular Weight626.62 g/mol
Exact Mass626.21
IUPAC NameN-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]-3-[1-[(2-nitrophenyl)methyl]triazol-4-yl]benzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3cn(Cc4ccccc4[N+](=O)[O-])nn3)c2)cc1
InChIInChI=1S/C33H28F2N6O5/c1-39(27-10-12-28(46-2)13-11-27)33(43)29(16-21-14-25(34)18-26(35)15-21)36-32(42)23-8-5-7-22(17-23)30-20-40(38-37-30)19-24-6-3-4-9-31(24)41(44)45/h3-15,17-18,20,29H,16,19H2,1-2H3,(H,36,42)/t29-/m0/s1
InChIKeyDMOHQMNTOHYBHG-LJAQVGFWSA-N
XLogP5.19
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]-3-[1-[(2-nitrophenyl)methyl]triazol-4-yl]benzamide?
The IUPAC name of N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]-3-[1-[(2-nitrophenyl)methyl]triazol-4-yl]benzamide (CID 155925734) is N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]-3-[1-[(2-nitrophenyl)methyl]triazol-4-yl]benzamide.
What is the SMILES notation for N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]-3-[1-[(2-nitrophenyl)methyl]triazol-4-yl]benzamide?
The canonical SMILES for N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]-3-[1-[(2-nitrophenyl)methyl]triazol-4-yl]benzamide is COc1ccc(N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)c2cccc(-c3cn(Cc4ccccc4[N+](=O)[O-])nn3)c2)cc1.
What is the InChIKey of N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]-3-[1-[(2-nitrophenyl)methyl]triazol-4-yl]benzamide?
The InChIKey is DMOHQMNTOHYBHG-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H28F2N6O5/c1-39(27-10-12-28(46-2)13-11-27)33(43)29(16-21-14-25(34)18-26(35)15-21)36-32(42)23-8-5-7-22(17-23)30-20-40(38-37-30)19-24-6-3-4-9-31(24)41(44)45/h3-15,17-18,20,29H,16,19H2,1-2H3,(H,36,42)/t29-/m0/s1.
What are the key properties of N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]-3-[1-[(2-nitrophenyl)methyl]triazol-4-yl]benzamide?
N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]-3-[1-[(2-nitrophenyl)methyl]triazol-4-yl]benzamide has a molecular weight of 626.62 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,5-difluorophenyl)-1-(4-methoxy-N-methylanilino)-1-oxopropan-2-yl]-3-[1-[(2-nitrophenyl)methyl]triazol-4-yl]benzamide is sourced from PubChem (CID 155925734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).