6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide

C22H23BrF3N3O3 — CID 59843529

IUPAC6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2ccc(OC(F)(F)F)cc2Br)cc1C1CC1
InChIInChI=1S/C22H23BrF3N3O3/c23-18-9-15(32-22(24,25)26)3-4-19(18)29-20-10-16(14-1-2-14)17(12-27-20)21(30)28-11-13-5-7-31-8-6-13/h3-4,9-10,12-14H,1-2,5-8,11H2,(H,27,29)(H,28,30)
InChIKeyVHBCLEBQONDMKZ-UHFFFAOYSA-N
MW514.34 g/mol
LogP5.52
Rot. Bonds7

About 6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide

6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide (PubChem CID 59843529) has the molecular formula C22H23BrF3N3O3 and a molecular weight of 514.34 g/mol. Its IUPAC name is 6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
PubChem CID59843529
Molecular FormulaC22H23BrF3N3O3
Molecular Weight514.34 g/mol
Exact Mass513.09
IUPAC Name6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCC1CCOCC1)c1cnc(Nc2ccc(OC(F)(F)F)cc2Br)cc1C1CC1
InChIInChI=1S/C22H23BrF3N3O3/c23-18-9-15(32-22(24,25)26)3-4-19(18)29-20-10-16(14-1-2-14)17(12-27-20)21(30)28-11-13-5-7-31-8-6-13/h3-4,9-10,12-14H,1-2,5-8,11H2,(H,27,29)(H,28,30)
InChIKeyVHBCLEBQONDMKZ-UHFFFAOYSA-N
XLogP5.52
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.34
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-bromo-2-fluoroanilino)-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide
CID 59843503
6-[2-bromo-4-(trifluoromethoxy)anilino]-N-(cyclobutylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731844
4-cyclopropyl-6-methyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide;ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 143086586
N-(oxan-4-ylmethyl)-4-propan-2-yl-6-[3-(trifluoromethoxy)anilino]pyridine-3-carboxamide
CID 58731842
6-(4-chloro-2-fluoroanilino)-N-(cyclobutylmethyl)-4-cyclopropylpyridine-3-carboxamide
CID 11187954
6-(4-chloro-2-methylanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyridine-3-carboxamide
CID 44570575
6-(2-chloro-4-fluoroanilino)-N-(cyclobutylmethyl)-4-cyclopropylpyridine-3-carboxamide
CID 59843539
N-(cyclopentylmethyl)-4-cyclopropyl-6-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 11750036
6-[2-methyl-5-(trifluoromethyl)anilino]-N-(oxan-4-ylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731811
6-(3-chloro-4-fluoroanilino)-N-(cyclobutylmethyl)-4-cyclopropylpyridine-3-carboxamide
CID 11164693
6-[3,5-bis(trifluoromethyl)anilino]-4-ethyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide;ethane
CID 142877788
6-(2-bromo-4-chloroanilino)-N-(cyclopentylmethyl)-4-propan-2-ylpyridine-3-carboxamide
CID 58731760

Frequently Asked Questions

What is the IUPAC name of 6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide (CID 59843529) is 6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide is O=C(NCC1CCOCC1)c1cnc(Nc2ccc(OC(F)(F)F)cc2Br)cc1C1CC1.
What is the InChIKey of 6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
The InChIKey is VHBCLEBQONDMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF3N3O3/c23-18-9-15(32-22(24,25)26)3-4-19(18)29-20-10-16(14-1-2-14)17(12-27-20)21(30)28-11-13-5-7-31-8-6-13/h3-4,9-10,12-14H,1-2,5-8,11H2,(H,27,29)(H,28,30).
What are the key properties of 6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide?
6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide has a molecular weight of 514.34 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-bromo-4-(trifluoromethoxy)anilino]-4-cyclopropyl-N-(oxan-4-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 59843529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).