7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide

C35H34F8N6O5 — CID 86290732

IUPAC7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide
SMILESCN1N(Cc2ccc(OCCN3CCOCC3)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)C(=O)C12CCCC2
InChIInChI=1S/C35H34F8N6O5/c1-47-33(8-2-3-9-33)30(50)27(32(52)49(47)18-20-4-7-25(29(37)28(20)36)54-15-12-48-10-13-53-14-11-48)31(51)46-23-6-5-21(34(38,39)40)16-22(23)24-17-26(35(41,42)43)45-19-44-24/h4-7,16-17,19,27H,2-3,8-15,18H2,1H3,(H,46,51)
InChIKeyMDGKCAKBHPJLGB-UHFFFAOYSA-N
MW770.68 g/mol
LogP5.50
Rot. Bonds9

About 7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide

7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide (PubChem CID 86290732) has the molecular formula C35H34F8N6O5 and a molecular weight of 770.68 g/mol. Its IUPAC name is 7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide.

Molecular Properties

Compound Name7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide
PubChem CID86290732
Molecular FormulaC35H34F8N6O5
Molecular Weight770.68 g/mol
Exact Mass770.25
IUPAC Name7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide
SMILESCN1N(Cc2ccc(OCCN3CCOCC3)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)C(=O)C12CCCC2
InChIInChI=1S/C35H34F8N6O5/c1-47-33(8-2-3-9-33)30(50)27(32(52)49(47)18-20-4-7-25(29(37)28(20)36)54-15-12-48-10-13-53-14-11-48)31(51)46-23-6-5-21(34(38,39)40)16-22(23)24-17-26(35(41,42)43)45-19-44-24/h4-7,16-17,19,27H,2-3,8-15,18H2,1H3,(H,46,51)
InChIKeyMDGKCAKBHPJLGB-UHFFFAOYSA-N
XLogP5.50
TPSA117.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.68
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide?
The IUPAC name of 7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide (CID 86290732) is 7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide.
What is the SMILES notation for 7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide?
The canonical SMILES for 7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide is CN1N(Cc2ccc(OCCN3CCOCC3)c(F)c2F)C(=O)C(C(=O)Nc2ccc(C(F)(F)F)cc2-c2cc(C(F)(F)F)ncn2)C(=O)C12CCCC2.
What is the InChIKey of 7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide?
The InChIKey is MDGKCAKBHPJLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F8N6O5/c1-47-33(8-2-3-9-33)30(50)27(32(52)49(47)18-20-4-7-25(29(37)28(20)36)54-15-12-48-10-13-53-14-11-48)31(51)46-23-6-5-21(34(38,39)40)16-22(23)24-17-26(35(41,42)43)45-19-44-24/h4-7,16-17,19,27H,2-3,8-15,18H2,1H3,(H,46,51).
What are the key properties of 7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide?
7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide has a molecular weight of 770.68 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2,3-difluoro-4-(2-morpholin-4-ylethoxy)phenyl]methyl]-6-methyl-8,10-dioxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]decane-9-carboxamide is sourced from PubChem (CID 86290732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).