methyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate

C36H38F8N6O6 — CID 118637229

IUPACmethyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N(C)N(Cc2ccc(OCCN3CCOCC3)c(F)c2F)C(=O)CC(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)CCCC1
InChIInChI=1S/C36H38F8N6O6/c1-48(34(33(53)54-2)9-3-4-10-34)50(20-22-5-8-27(32(38)31(22)37)56-16-13-49-11-14-55-15-12-49)30(52)19-29(51)47-25-7-6-23(35(39,40)41)17-24(25)26-18-28(36(42,43)44)46-21-45-26/h5-8,17-18,21H,3-4,9-16,19-20H2,1-2H3,(H,47,51)
InChIKeyJVPWRSSBLCUESL-UHFFFAOYSA-N
MW802.72 g/mol
LogP5.86
Rot. Bonds13

About methyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate

methyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate (PubChem CID 118637229) has the molecular formula C36H38F8N6O6 and a molecular weight of 802.72 g/mol. Its IUPAC name is methyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate
PubChem CID118637229
Molecular FormulaC36H38F8N6O6
Molecular Weight802.72 g/mol
Exact Mass802.27
IUPAC Namemethyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(N(C)N(Cc2ccc(OCCN3CCOCC3)c(F)c2F)C(=O)CC(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)CCCC1
InChIInChI=1S/C36H38F8N6O6/c1-48(34(33(53)54-2)9-3-4-10-34)50(20-22-5-8-27(32(38)31(22)37)56-16-13-49-11-14-55-15-12-49)30(52)19-29(51)47-25-7-6-23(35(39,40)41)17-24(25)26-18-28(36(42,43)44)46-21-45-26/h5-8,17-18,21H,3-4,9-16,19-20H2,1-2H3,(H,47,51)
InChIKeyJVPWRSSBLCUESL-UHFFFAOYSA-N
XLogP5.86
TPSA126.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.72
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate (CID 118637229) is methyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate is COC(=O)C1(N(C)N(Cc2ccc(OCCN3CCOCC3)c(F)c2F)C(=O)CC(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)CCCC1.
What is the InChIKey of methyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate?
The InChIKey is JVPWRSSBLCUESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F8N6O6/c1-48(34(33(53)54-2)9-3-4-10-34)50(20-22-5-8-27(32(38)31(22)37)56-16-13-49-11-14-55-15-12-49)30(52)19-29(51)47-25-7-6-23(35(39,40)41)17-24(25)26-18-28(36(42,43)44)46-21-45-26/h5-8,17-18,21H,3-4,9-16,19-20H2,1-2H3,(H,47,51).
What are the key properties of methyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate?
methyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate has a molecular weight of 802.72 g/mol, XLogP of 5.86, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-[3-oxo-3-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]anilino]propanoyl]amino]-methylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 118637229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).