methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate

C28H28ClFN4O5 — CID 134823278

IUPACmethyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate
SMILESCOC(=O)[C@H](C)[C@H](C)N1C(=O)CC(Nc2ccc(Oc3ccc(F)cn3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C28H28ClFN4O5/c1-17(27(36)38-3)18(2)34-26(35)14-24(33(28(34)37)16-19-4-6-20(29)7-5-19)32-22-9-11-23(12-10-22)39-25-13-8-21(30)15-31-25/h4-13,15,17-18,24,32H,14,16H2,1-3H3/t17-,18+,24?/m1/s1
InChIKeyQVUNGIOOXYCBIU-IHHKOXMGSA-N
MW555.01 g/mol
LogP5.46
Rot. Bonds9

About methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate

methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate (PubChem CID 134823278) has the molecular formula C28H28ClFN4O5 and a molecular weight of 555.01 g/mol. Its IUPAC name is methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate
PubChem CID134823278
Molecular FormulaC28H28ClFN4O5
Molecular Weight555.01 g/mol
Exact Mass554.17
IUPAC Namemethyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate
SMILESCOC(=O)[C@H](C)[C@H](C)N1C(=O)CC(Nc2ccc(Oc3ccc(F)cn3)cc2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C28H28ClFN4O5/c1-17(27(36)38-3)18(2)34-26(35)14-24(33(28(34)37)16-19-4-6-20(29)7-5-19)32-22-9-11-23(12-10-22)39-25-13-8-21(30)15-31-25/h4-13,15,17-18,24,32H,14,16H2,1-3H3/t17-,18+,24?/m1/s1
InChIKeyQVUNGIOOXYCBIU-IHHKOXMGSA-N
XLogP5.46
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.01
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-2-methylidene-6-oxo-4-(4-pyridin-2-yloxyanilino)-1,3-diazinan-1-yl]-2-methylpropanoate
CID 121285497
2-[4-[[3-[(4-chlorophenyl)methyl]-1-ethyl-2,6-dioxo-1,3-diazinan-4-yl]amino]phenoxy]-1,3-thiazole-5-carboxylic acid
CID 134823065
6-[4-[[3-[(4-chlorophenyl)methyl]-2,6-dioxo-1-propyl-1,3-diazinan-4-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 134823165
cis-methyl (1R,2R)-2-[[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylate
CID 166150437
N-[[6-(4-chlorophenoxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62296432
methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(4-chloro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylbutanoate
CID 121295418
N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-hydroxybutanamide
CID 110179642
ethyl 2-[4-[(5-chloro-2-pyridinyl)oxy]anilino]propanoate
CID 141431371
4-amino-N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-methoxybutanamide
CID 120595374
3-amino-N-[4-[(5-chloro-2-pyridinyl)oxy]phenyl]-2-methylbutanamide
CID 120503351
(2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2-methylpropanoic acid
CID 122197896
3-[3-[(4-chlorophenyl)methyl]-4-(3-chloro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3-diazinan-1-yl]-2,2-dimethylpropanoic acid
CID 122197888

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate?
The IUPAC name of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate (CID 134823278) is methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate.
What is the SMILES notation for methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate?
The canonical SMILES for methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate is COC(=O)[C@H](C)[C@H](C)N1C(=O)CC(Nc2ccc(Oc3ccc(F)cn3)cc2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate?
The InChIKey is QVUNGIOOXYCBIU-IHHKOXMGSA-N. The full InChI is InChI=1S/C28H28ClFN4O5/c1-17(27(36)38-3)18(2)34-26(35)14-24(33(28(34)37)16-19-4-6-20(29)7-5-19)32-22-9-11-23(12-10-22)39-25-13-8-21(30)15-31-25/h4-13,15,17-18,24,32H,14,16H2,1-3H3/t17-,18+,24?/m1/s1.
What are the key properties of methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate?
methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate has a molecular weight of 555.01 g/mol, XLogP of 5.46, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-4-[4-[(5-fluoro-2-pyridinyl)oxy]anilino]-2,6-dioxo-1,3-diazinan-1-yl]-2-methylbutanoate is sourced from PubChem (CID 134823278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).