[2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

C40H31F7N6O7 — CID 146615574

IUPAC[2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccccc1OC(F)(F)F
InChIInChI=1S/C40H31F7N6O7/c1-21-16-23(52-14-15-58-20-32(52)39(42,43)44)18-26(41)33(21)35(54)50-27(37(56)59-30-7-3-4-8-31(30)60-40(45,46)47)17-22-9-10-28(34-24(22)6-5-12-49-34)53-36(55)25-11-13-48-19-29(25)51(2)38(53)57/h3-13,16,18-19,27,32H,14-15,17,20H2,1-2H3,(H,50,54)/t27?,32-/m1/s1
InChIKeyJYZRLOUHCSJJRM-ZGKSLXBNSA-N
MW840.71 g/mol
LogP5.69
Rot. Bonds9

About [2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate

[2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (PubChem CID 146615574) has the molecular formula C40H31F7N6O7 and a molecular weight of 840.71 g/mol. Its IUPAC name is [2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.

Molecular Properties

Compound Name[2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
PubChem CID146615574
Molecular FormulaC40H31F7N6O7
Molecular Weight840.71 g/mol
Exact Mass840.21
IUPAC Name[2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate
SMILESCc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccccc1OC(F)(F)F
InChIInChI=1S/C40H31F7N6O7/c1-21-16-23(52-14-15-58-20-32(52)39(42,43)44)18-26(41)33(21)35(54)50-27(37(56)59-30-7-3-4-8-31(30)60-40(45,46)47)17-22-9-10-28(34-24(22)6-5-12-49-34)53-36(55)25-11-13-48-19-29(25)51(2)38(53)57/h3-13,16,18-19,27,32H,14-15,17,20H2,1-2H3,(H,50,54)/t27?,32-/m1/s1
InChIKeyJYZRLOUHCSJJRM-ZGKSLXBNSA-N
XLogP5.69
TPSA146.88 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.71
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The IUPAC name of [2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate (CID 146615574) is [2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate.
What is the SMILES notation for [2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The canonical SMILES for [2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is Cc1cc(N2CCOC[C@@H]2C(F)(F)F)cc(F)c1C(=O)NC(Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccccc1OC(F)(F)F.
What is the InChIKey of [2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
The InChIKey is JYZRLOUHCSJJRM-ZGKSLXBNSA-N. The full InChI is InChI=1S/C40H31F7N6O7/c1-21-16-23(52-14-15-58-20-32(52)39(42,43)44)18-26(41)33(21)35(54)50-27(37(56)59-30-7-3-4-8-31(30)60-40(45,46)47)17-22-9-10-28(34-24(22)6-5-12-49-34)53-36(55)25-11-13-48-19-29(25)51(2)38(53)57/h3-13,16,18-19,27,32H,14-15,17,20H2,1-2H3,(H,50,54)/t27?,32-/m1/s1.
What are the key properties of [2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate?
[2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate has a molecular weight of 840.71 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethoxy)phenyl] 2-[[2-fluoro-6-methyl-4-[(3R)-3-(trifluoromethyl)morpholin-4-yl]benzoyl]amino]-3-[8-(1-methyl-2,4-dioxopyrido[3,4-d]pyrimidin-3-yl)quinolin-5-yl]propanoate is sourced from PubChem (CID 146615574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).