N-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide

C20H16F5N3O4 — CID 170556640

IUPACN-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1c(Oc2ncc(C(F)(F)F)cc2C(=O)NC23CC(C(N)=O)(C2)C3)ccc(F)c1F
InChIInChI=1S/C20H16F5N3O4/c1-31-14-12(3-2-11(21)13(14)22)32-16-10(4-9(5-27-16)20(23,24)25)15(29)28-19-6-18(7-19,8-19)17(26)30/h2-5H,6-8H2,1H3,(H2,26,30)(H,28,29)
InChIKeyRCQFVRPWTMLGRX-UHFFFAOYSA-N
MW457.36 g/mol
LogP3.32
Rot. Bonds6

About N-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide

N-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 170556640) has the molecular formula C20H16F5N3O4 and a molecular weight of 457.36 g/mol. Its IUPAC name is N-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID170556640
Molecular FormulaC20H16F5N3O4
Molecular Weight457.36 g/mol
Exact Mass457.11
IUPAC NameN-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1c(Oc2ncc(C(F)(F)F)cc2C(=O)NC23CC(C(N)=O)(C2)C3)ccc(F)c1F
InChIInChI=1S/C20H16F5N3O4/c1-31-14-12(3-2-11(21)13(14)22)32-16-10(4-9(5-27-16)20(23,24)25)15(29)28-19-6-18(7-19,8-19)17(26)30/h2-5H,6-8H2,1H3,(H2,26,30)(H,28,29)
InChIKeyRCQFVRPWTMLGRX-UHFFFAOYSA-N
XLogP3.32
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(3-carbamoylphenyl)-2-(3,4-difluoro-2-methoxyphenoxy)pyridine-3-carboxamide
CID 167198230
2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 175967839
2-(2-chloro-4-fluorophenoxy)-N-oxido-5-(trifluoromethyl)pyridine-3-carboxamide
CID 175125142
N-(4-acetyl-5-bromo-6-methoxy-3-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide
CID 169249244
N-(3-acetyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-fluoro-4-(trifluoromethyl)benzamide
CID 169249630
1-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]ethanone
CID 53423580
N-(1,3-benzothiazol-2-yl)-2-(4-fluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151015231
2-(2-amino-4-fluorophenoxy)-N-(6-oxo-1H-pyridazin-4-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 177358169
methyl 5-[[6-(3,4-difluoro-2-methoxyphenoxy)-2-fluoro-4-methoxy-3-(trifluoromethyl)benzoyl]amino]pyrimidine-2-carboxylate
CID 154645475
methyl 4-(3,4-difluoro-2-methoxyphenoxy)-6-methylpyridazine-3-carboxylate
CID 171072149
methyl 2-fluoro-5-(trifluoromethyl)pyridine-3-carboxylate
CID 118704463
2-(2-chloro-4-methoxyphenoxy)-N-(1-oxidopyridin-1-ium-3-yl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 151322450

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 170556640) is N-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide is COc1c(Oc2ncc(C(F)(F)F)cc2C(=O)NC23CC(C(N)=O)(C2)C3)ccc(F)c1F.
What is the InChIKey of N-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is RCQFVRPWTMLGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3O4/c1-31-14-12(3-2-11(21)13(14)22)32-16-10(4-9(5-27-16)20(23,24)25)15(29)28-19-6-18(7-19,8-19)17(26)30/h2-5H,6-8H2,1H3,(H2,26,30)(H,28,29).
What are the key properties of N-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide?
N-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 457.36 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamoyl-1-bicyclo[1.1.1]pentanyl)-2-(3,4-difluoro-2-methoxyphenoxy)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 170556640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).