6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide

C21H23BrF3N3O2 — CID 58731844

IUPAC6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)c1cc(Nc2ccc(OC(F)(F)F)cc2Br)ncc1C(=O)NCC1CCC1
InChIInChI=1S/C21H23BrF3N3O2/c1-12(2)15-9-19(26-11-16(15)20(29)27-10-13-4-3-5-13)28-18-7-6-14(8-17(18)22)30-21(23,24)25/h6-9,11-13H,3-5,10H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyCEKXLVXYMPAUBG-UHFFFAOYSA-N
MW486.33 g/mol
LogP6.14
Rot. Bonds7

About 6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide

6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide (PubChem CID 58731844) has the molecular formula C21H23BrF3N3O2 and a molecular weight of 486.33 g/mol. Its IUPAC name is 6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide.

Molecular Properties

Compound Name6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide
PubChem CID58731844
Molecular FormulaC21H23BrF3N3O2
Molecular Weight486.33 g/mol
Exact Mass485.09
IUPAC Name6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide
SMILESCC(C)c1cc(Nc2ccc(OC(F)(F)F)cc2Br)ncc1C(=O)NCC1CCC1
InChIInChI=1S/C21H23BrF3N3O2/c1-12(2)15-9-19(26-11-16(15)20(29)27-10-13-4-3-5-13)28-18-7-6-14(8-17(18)22)30-21(23,24)25/h6-9,11-13H,3-5,10H2,1-2H3,(H,26,28)(H,27,29)
InChIKeyCEKXLVXYMPAUBG-UHFFFAOYSA-N
XLogP6.14
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.33
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-bromo-4-chloroanilino)-N-(cyclopentylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731760
6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
CID 59843529
N-(oxan-4-ylmethyl)-4-propan-2-yl-6-[3-(trifluoromethoxy)anilino]pyridine-3-carboxamide
CID 58731842
6-(4-cyano-2-fluoroanilino)-N-(cyclopentylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731665
6-[2-methyl-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731811
6-chloro-N-(cyclopentylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731796
6-(2-chloro-5-methylanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731732
6-(3-methoxyanilino)-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 44569924
6-(3-chloro-4-methylanilino)-N-(cyclopropylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 59842343
N-(cyclopentylmethyl)-6-(2,4-dichloroanilino)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 44570611
6-anilino-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 69354686
6-(5-chloro-2-hydroxyanilino)-N-(cyclobutylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 69355695

Frequently Asked Questions

What is the IUPAC name of 6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The IUPAC name of 6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide (CID 58731844) is 6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide.
What is the SMILES notation for 6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The canonical SMILES for 6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide is CC(C)c1cc(Nc2ccc(OC(F)(F)F)cc2Br)ncc1C(=O)NCC1CCC1.
What is the InChIKey of 6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
The InChIKey is CEKXLVXYMPAUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrF3N3O2/c1-12(2)15-9-19(26-11-16(15)20(29)27-10-13-4-3-5-13)28-18-7-6-14(8-17(18)22)30-21(23,24)25/h6-9,11-13H,3-5,10H2,1-2H3,(H,26,28)(H,27,29).
What are the key properties of 6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide?
6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide has a molecular weight of 486.33 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide is sourced from PubChem (CID 58731844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).