3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide

C34H31FN6O4 — CID 155924317

IUPAC3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3cccc(NC(=O)c4cccc(F)c4)c3)nn2)cc1
InChIInChI=1S/C34H31FN6O4/c1-40(28-14-16-29(45-2)17-15-28)34(44)30(18-23-8-4-3-5-9-23)37-32(42)22-41-21-31(38-39-41)24-10-7-13-27(20-24)36-33(43)25-11-6-12-26(35)19-25/h3-17,19-21,30H,18,22H2,1-2H3,(H,36,43)(H,37,42)/t30-/m0/s1
InChIKeyNKIBICHHEZIUKM-PMERELPUSA-N
MW606.66 g/mol
LogP4.74
Rot. Bonds11

About 3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide

3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide (PubChem CID 155924317) has the molecular formula C34H31FN6O4 and a molecular weight of 606.66 g/mol. Its IUPAC name is 3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
PubChem CID155924317
Molecular FormulaC34H31FN6O4
Molecular Weight606.66 g/mol
Exact Mass606.24
IUPAC Name3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
SMILESCOc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3cccc(NC(=O)c4cccc(F)c4)c3)nn2)cc1
InChIInChI=1S/C34H31FN6O4/c1-40(28-14-16-29(45-2)17-15-28)34(44)30(18-23-8-4-3-5-9-23)37-32(42)22-41-21-31(38-39-41)24-10-7-13-27(20-24)36-33(43)25-11-6-12-26(35)19-25/h3-17,19-21,30H,18,22H2,1-2H3,(H,36,43)(H,37,42)/t30-/m0/s1
InChIKeyNKIBICHHEZIUKM-PMERELPUSA-N
XLogP4.74
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.66
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide (CID 155924317) is 3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide is COc1ccc(N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)Cn2cc(-c3cccc(NC(=O)c4cccc(F)c4)c3)nn2)cc1.
What is the InChIKey of 3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?
The InChIKey is NKIBICHHEZIUKM-PMERELPUSA-N. The full InChI is InChI=1S/C34H31FN6O4/c1-40(28-14-16-29(45-2)17-15-28)34(44)30(18-23-8-4-3-5-9-23)37-32(42)22-41-21-31(38-39-41)24-10-7-13-27(20-24)36-33(43)25-11-6-12-26(35)19-25/h3-17,19-21,30H,18,22H2,1-2H3,(H,36,43)(H,37,42)/t30-/m0/s1.
What are the key properties of 3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?
3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide has a molecular weight of 606.66 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide is sourced from PubChem (CID 155924317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).