N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide

C31H34F4N4O2 — CID 155064172

IUPACN-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide
SMILESCCOc1ncc(-c2cccc(N(CC34CCC(c5ccc(C(F)(F)F)cn5)(CC3)CC4)C(=O)CCCF)c2)cn1
InChIInChI=1S/C31H34F4N4O2/c1-2-41-28-37-18-23(19-38-28)22-5-3-6-25(17-22)39(27(40)7-4-16-32)21-29-10-13-30(14-11-29,15-12-29)26-9-8-24(20-36-26)31(33,34)35/h3,5-6,8-9,17-20H,2,4,7,10-16,21H2,1H3
InChIKeyJLIHYEOXQKSHAG-UHFFFAOYSA-N
MW570.63 g/mol
LogP7.33
Rot. Bonds10

About N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide

N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide (PubChem CID 155064172) has the molecular formula C31H34F4N4O2 and a molecular weight of 570.63 g/mol. Its IUPAC name is N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide.

Molecular Properties

Compound NameN-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide
PubChem CID155064172
Molecular FormulaC31H34F4N4O2
Molecular Weight570.63 g/mol
Exact Mass570.26
IUPAC NameN-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide
SMILESCCOc1ncc(-c2cccc(N(CC34CCC(c5ccc(C(F)(F)F)cn5)(CC3)CC4)C(=O)CCCF)c2)cn1
InChIInChI=1S/C31H34F4N4O2/c1-2-41-28-37-18-23(19-38-28)22-5-3-6-25(17-22)39(27(40)7-4-16-32)21-29-10-13-30(14-11-29,15-12-29)26-9-8-24(20-36-26)31(33,34)35/h3,5-6,8-9,17-20H,2,4,7,10-16,21H2,1H3
InChIKeyJLIHYEOXQKSHAG-UHFFFAOYSA-N
XLogP7.33
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 155060343
N-[3-[(5-cyclopropylpyrimidin-2-yl)amino]phenyl]-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide;fluoroethene
CID 154684094
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474276
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.1]heptanyl]methyl]-N-[3-(2-ethoxypyrimidin-5-yl)phenyl]oxane-4-carboxamide
CID 155063284
N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]pentyl]butanamide
CID 154683010
N-[[1-[4-(1-cyanocyclopropyl)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]methyl]-4-fluoro-N-[3-(2-methoxypyrimidin-5-yl)phenyl]pent-4-enamide
CID 166977075
4-[[3-(2-ethoxypyrimidin-5-yl)anilino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 154683134
N-[[4-[5-(1,1-difluoroethyl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(4-ethoxyphenyl)phenyl]-3-fluorobicyclo[1.1.1]pentane-1-carboxamide
CID 159353051
N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropylpyrimidin-5-yl)phenyl]-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)acetamide
CID 171474136
N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide
CID 171474320
N-[[4-[3-(difluoromethyl)-1,2,4-oxadiazol-5-yl]-1-bicyclo[2.2.2]octanyl]methyl]-3-fluoro-N-[3-(2-methylpyrimidin-5-yl)phenyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 158534126
N-(4-bromo-2-pyridinyl)-N-[[4-[5-(1,1-difluoroethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]-2-[3-(difluoromethoxy)-3-methylcyclobutyl]acetamide
CID 171474481

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide?
The IUPAC name of N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide (CID 155064172) is N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide.
What is the SMILES notation for N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide?
The canonical SMILES for N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide is CCOc1ncc(-c2cccc(N(CC34CCC(c5ccc(C(F)(F)F)cn5)(CC3)CC4)C(=O)CCCF)c2)cn1.
What is the InChIKey of N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide?
The InChIKey is JLIHYEOXQKSHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N4O2/c1-2-41-28-37-18-23(19-38-28)22-5-3-6-25(17-22)39(27(40)7-4-16-32)21-29-10-13-30(14-11-29,15-12-29)26-9-8-24(20-36-26)31(33,34)35/h3,5-6,8-9,17-20H,2,4,7,10-16,21H2,1H3.
What are the key properties of N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide?
N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide has a molecular weight of 570.63 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-ethoxypyrimidin-5-yl)phenyl]-4-fluoro-N-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1-bicyclo[2.2.2]octanyl]methyl]butanamide is sourced from PubChem (CID 155064172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).