[4-(trifluoromethoxy)phenyl] (2S)-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 146614541

IUPAC[4-(trifluoromethoxy)phenyl] (2S)-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)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C40H31F7N6O7/c1-21-16-23(52-14-15-58-20-32(52)39(42,43)44)18-28(41)33(21)35(54)50-29(37(56)59-24-6-8-25(9-7-24)60-40(45,46)47)17-22-5-10-30(34-26(22)4-3-12-49-34)53-36(55)27-11-13-48-19-31(27)51(2)38(53)57/h3-13,16,18-19,29,32H,14-15,17,20H2,1-2H3,(H,50,54)/t29-,32+/m0/s1
InChIKeyYSPYWZRLJPRCMF-BHDXBOSCSA-N
MW840.71 g/mol
LogP5.69
Rot. Bonds9

About [4-(trifluoromethoxy)phenyl] (2S)-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

[4-(trifluoromethoxy)phenyl] (2S)-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 146614541) has the molecular formula C40H31F7N6O7 and a molecular weight of 840.71 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] (2S)-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[4-(trifluoromethoxy)phenyl] (2S)-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 CID146614541
Molecular FormulaC40H31F7N6O7
Molecular Weight840.71 g/mol
Exact Mass840.21
IUPAC Name[4-(trifluoromethoxy)phenyl] (2S)-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)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C40H31F7N6O7/c1-21-16-23(52-14-15-58-20-32(52)39(42,43)44)18-28(41)33(21)35(54)50-29(37(56)59-24-6-8-25(9-7-24)60-40(45,46)47)17-22-5-10-30(34-26(22)4-3-12-49-34)53-36(55)27-11-13-48-19-31(27)51(2)38(53)57/h3-13,16,18-19,29,32H,14-15,17,20H2,1-2H3,(H,50,54)/t29-,32+/m0/s1
InChIKeyYSPYWZRLJPRCMF-BHDXBOSCSA-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 [4-(trifluoromethoxy)phenyl] (2S)-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 [4-(trifluoromethoxy)phenyl] (2S)-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 [4-(trifluoromethoxy)phenyl] (2S)-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 146614541) is [4-(trifluoromethoxy)phenyl] (2S)-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 [4-(trifluoromethoxy)phenyl] (2S)-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 [4-(trifluoromethoxy)phenyl] (2S)-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)N[C@@H](Cc1ccc(-n2c(=O)c3ccncc3n(C)c2=O)c2ncccc12)C(=O)Oc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] (2S)-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 YSPYWZRLJPRCMF-BHDXBOSCSA-N. The full InChI is InChI=1S/C40H31F7N6O7/c1-21-16-23(52-14-15-58-20-32(52)39(42,43)44)18-28(41)33(21)35(54)50-29(37(56)59-24-6-8-25(9-7-24)60-40(45,46)47)17-22-5-10-30(34-26(22)4-3-12-49-34)53-36(55)27-11-13-48-19-31(27)51(2)38(53)57/h3-13,16,18-19,29,32H,14-15,17,20H2,1-2H3,(H,50,54)/t29-,32+/m0/s1.
What are the key properties of [4-(trifluoromethoxy)phenyl] (2S)-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?
[4-(trifluoromethoxy)phenyl] (2S)-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 [4-(trifluoromethoxy)phenyl] (2S)-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 146614541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).