5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide

C27H36F3N3O3 — CID 71581820

IUPAC5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NC2COC2)cc(-c2cc(OCC(F)(F)F)nc(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C27H36F3N3O3/c1-17-21(25(34)31-20-14-35-15-20)12-22(33(17)13-18-8-6-5-7-9-18)19-10-23(26(2,3)4)32-24(11-19)36-16-27(28,29)30/h10-12,18,20H,5-9,13-16H2,1-4H3,(H,31,34)
InChIKeyYUSFHKJURWPTQE-UHFFFAOYSA-N
MW507.60 g/mol
LogP5.81
Rot. Bonds7

About 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide

5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide (PubChem CID 71581820) has the molecular formula C27H36F3N3O3 and a molecular weight of 507.60 g/mol. Its IUPAC name is 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
PubChem CID71581820
Molecular FormulaC27H36F3N3O3
Molecular Weight507.60 g/mol
Exact Mass507.27
IUPAC Name5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)NC2COC2)cc(-c2cc(OCC(F)(F)F)nc(C(C)(C)C)c2)n1CC1CCCCC1
InChIInChI=1S/C27H36F3N3O3/c1-17-21(25(34)31-20-14-35-15-20)12-22(33(17)13-18-8-6-5-7-9-18)19-10-23(26(2,3)4)32-24(11-19)36-16-27(28,29)30/h10-12,18,20H,5-9,13-16H2,1-4H3,(H,31,34)
InChIKeyYUSFHKJURWPTQE-UHFFFAOYSA-N
XLogP5.81
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.60
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-tert-butyl-6-[6-[[6-tert-butyl-4-[1-(cyclohexylmethyl)-5-methyl-4-(oxetan-3-ylcarbamoyl)pyrrol-2-yl]-2-pyridinyl]oxy]-2,5-dimethylhexan-2-yl]-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
CID 123265166
5-(8-tert-butyl-1,4,4-trimethyl-2-oxo-3H-quinolin-6-yl)-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
CID 71582246
5-[3-tert-butyl-4-(2-methylbutan-2-ylamino)sulfanylphenyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
CID 146357478
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
CID 58999141
N-cyclohexyl-1-(cyclohexylmethyl)-5-(5-fluoro-2-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 58999057
1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide
CID 71566779
N-cyclohexyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-1-[(4-hydroxycyclohexyl)methyl]-2-methylpyrrole-3-carboxamide
CID 58999142
N-cyclohexyl-1-(cyclopropylmethyl)-5-[2-fluoro-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-carboxamide
CID 58998959
5-[3-bromo-4-(dimethylamino)phenyl]-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 58998991
5-(4-chloro-2-fluoro-5-methylphenyl)-N-cyclohexyl-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxamide
CID 58998986
[1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone
CID 118544985
N-cyclohexyl-5-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methyl-1-[2-(oxan-4-yl)ethyl]pyrrole-3-carboxamide
CID 11670194

Frequently Asked Questions

What is the IUPAC name of 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide?
The IUPAC name of 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide (CID 71581820) is 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide is Cc1c(C(=O)NC2COC2)cc(-c2cc(OCC(F)(F)F)nc(C(C)(C)C)c2)n1CC1CCCCC1.
What is the InChIKey of 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide?
The InChIKey is YUSFHKJURWPTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N3O3/c1-17-21(25(34)31-20-14-35-15-20)12-22(33(17)13-18-8-6-5-7-9-18)19-10-23(26(2,3)4)32-24(11-19)36-16-27(28,29)30/h10-12,18,20H,5-9,13-16H2,1-4H3,(H,31,34).
What are the key properties of 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide?
5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide has a molecular weight of 507.60 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-6-(2,2,2-trifluoroethoxy)-4-pyridinyl]-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide is sourced from PubChem (CID 71581820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).