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

C34H31FN6O4 — CID 155925681

IUPAC4-fluoro-N-[2-[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(-c3ccccc3NC(=O)c3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C34H31FN6O4/c1-40(26-16-18-27(45-2)19-17-26)34(44)30(20-23-8-4-3-5-9-23)36-32(42)22-41-21-31(38-39-41)28-10-6-7-11-29(28)37-33(43)24-12-14-25(35)15-13-24/h3-19,21,30H,20,22H2,1-2H3,(H,36,42)(H,37,43)/t30-/m0/s1
InChIKeyGKLWWVLZOUYJBT-PMERELPUSA-N
MW606.66 g/mol
LogP4.74
Rot. Bonds11

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

4-fluoro-N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide (PubChem CID 155925681) has the molecular formula C34H31FN6O4 and a molecular weight of 606.66 g/mol. Its IUPAC name is 4-fluoro-N-[2-[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 Name4-fluoro-N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide
PubChem CID155925681
Molecular FormulaC34H31FN6O4
Molecular Weight606.66 g/mol
Exact Mass606.24
IUPAC Name4-fluoro-N-[2-[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(-c3ccccc3NC(=O)c3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C34H31FN6O4/c1-40(26-16-18-27(45-2)19-17-26)34(44)30(20-23-8-4-3-5-9-23)36-32(42)22-41-21-31(38-39-41)28-10-6-7-11-29(28)37-33(43)24-12-14-25(35)15-13-24/h3-19,21,30H,20,22H2,1-2H3,(H,36,42)(H,37,43)/t30-/m0/s1
InChIKeyGKLWWVLZOUYJBT-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 4-fluoro-N-[2-[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 4-fluoro-N-[2-[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 4-fluoro-N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide (CID 155925681) is 4-fluoro-N-[2-[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 4-fluoro-N-[2-[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 4-fluoro-N-[2-[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(-c3ccccc3NC(=O)c3ccc(F)cc3)nn2)cc1.
What is the InChIKey of 4-fluoro-N-[2-[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 GKLWWVLZOUYJBT-PMERELPUSA-N. The full InChI is InChI=1S/C34H31FN6O4/c1-40(26-16-18-27(45-2)19-17-26)34(44)30(20-23-8-4-3-5-9-23)36-32(42)22-41-21-31(38-39-41)28-10-6-7-11-29(28)37-33(43)24-12-14-25(35)15-13-24/h3-19,21,30H,20,22H2,1-2H3,(H,36,42)(H,37,43)/t30-/m0/s1.
What are the key properties of 4-fluoro-N-[2-[1-[2-[[(2S)-1-(4-methoxy-N-methylanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]triazol-4-yl]phenyl]benzamide?
4-fluoro-N-[2-[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 4-fluoro-N-[2-[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 155925681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).