N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C45H42F4N4O6 — CID 165155899

IUPACN-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESO=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2CN2CCOCC2)OCO3)n2c1CCCC2)N(Cc1c(F)cccc1C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C45H42F4N4O6/c46-38-9-5-8-37(45(47,48)49)36(38)26-53(30-11-13-32(54)14-12-30)44(56)35-21-40(51-15-4-3-10-39(35)51)33-22-41-42(59-27-58-41)23-34(33)43(55)52-24-29-7-2-1-6-28(29)20-31(52)25-50-16-18-57-19-17-50/h1-2,5-9,11-14,21-23,31,54H,3-4,10,15-20,24-27H2
InChIKeyVIFIBNMDHKAQDM-UHFFFAOYSA-N
MW810.85 g/mol
LogP7.83
Rot. Bonds8

About N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 165155899) has the molecular formula C45H42F4N4O6 and a molecular weight of 810.85 g/mol. Its IUPAC name is N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID165155899
Molecular FormulaC45H42F4N4O6
Molecular Weight810.85 g/mol
Exact Mass810.30
IUPAC NameN-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESO=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2CN2CCOCC2)OCO3)n2c1CCCC2)N(Cc1c(F)cccc1C(F)(F)F)c1ccc(O)cc1
InChIInChI=1S/C45H42F4N4O6/c46-38-9-5-8-37(45(47,48)49)36(38)26-53(30-11-13-32(54)14-12-30)44(56)35-21-40(51-15-4-3-10-39(35)51)33-22-41-42(59-27-58-41)23-34(33)43(55)52-24-29-7-2-1-6-28(29)20-31(52)25-50-16-18-57-19-17-50/h1-2,5-9,11-14,21-23,31,54H,3-4,10,15-20,24-27H2
InChIKeyVIFIBNMDHKAQDM-UHFFFAOYSA-N
XLogP7.83
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.85
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 165155899) is N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2CN2CCOCC2)OCO3)n2c1CCCC2)N(Cc1c(F)cccc1C(F)(F)F)c1ccc(O)cc1.
What is the InChIKey of N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is VIFIBNMDHKAQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42F4N4O6/c46-38-9-5-8-37(45(47,48)49)36(38)26-53(30-11-13-32(54)14-12-30)44(56)35-21-40(51-15-4-3-10-39(35)51)33-22-41-42(59-27-58-41)23-34(33)43(55)52-24-29-7-2-1-6-28(29)20-31(52)25-50-16-18-57-19-17-50/h1-2,5-9,11-14,21-23,31,54H,3-4,10,15-20,24-27H2.
What are the key properties of N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 810.85 g/mol, XLogP of 7.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 165155899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).