N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide

C16H12BrF6N3O2 — CID 4133912

IUPACN-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(Nc2ccc(Br)cn2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H12BrF6N3O2/c1-28-11-5-2-9(3-6-11)13(27)26-14(15(18,19)20,16(21,22)23)25-12-7-4-10(17)8-24-12/h2-8H,1H3,(H,24,25)(H,26,27)
InChIKeyMSVFJWSEECDEJA-UHFFFAOYSA-N
MW472.18 g/mol
LogP4.52
Rot. Bonds5

About N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide

N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide (PubChem CID 4133912) has the molecular formula C16H12BrF6N3O2 and a molecular weight of 472.18 g/mol. Its IUPAC name is N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide
PubChem CID4133912
Molecular FormulaC16H12BrF6N3O2
Molecular Weight472.18 g/mol
Exact Mass471.00
IUPAC NameN-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(Nc2ccc(Br)cn2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H12BrF6N3O2/c1-28-11-5-2-9(3-6-11)13(27)26-14(15(18,19)20,16(21,22)23)25-12-7-4-10(17)8-24-12/h2-8H,1H3,(H,24,25)(H,26,27)
InChIKeyMSVFJWSEECDEJA-UHFFFAOYSA-N
XLogP4.52
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.18
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dichloroanilino)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide
CID 2729388
N-[1,1,1,3,3,3-hexafluoro-2-(4-methoxyanilino)propan-2-yl]benzamide
CID 570257
methyl 3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 629469
N-(4-bromophenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2214535
1-(5-bromo-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868273
N-(5-bromo-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-5-methoxybenzamide
CID 18728045
N-(5-bromo-2-pyridinyl)-1-(4-methoxybenzoyl)piperidine-4-carboxamide
CID 55815564
N-(5-bromo-2-pyridinyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 6467505
3-bromo-N-(5-bromo-2-pyridinyl)-4-methoxybenzamide
CID 23935414
N-[5-[2-(dimethylamino)ethylamino]-2-pyridinyl]-4-methoxybenzamide
CID 113025505
6-[(5-bromopyridine-2-carbonyl)amino]pyridine-3-carboxylic acid
CID 62958252
6-(3-bromo-5-methoxyanilino)pyridine-3-carboxylic acid
CID 82861205

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide (CID 4133912) is N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(Nc2ccc(Br)cn2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide?
The InChIKey is MSVFJWSEECDEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF6N3O2/c1-28-11-5-2-9(3-6-11)13(27)26-14(15(18,19)20,16(21,22)23)25-12-7-4-10(17)8-24-12/h2-8H,1H3,(H,24,25)(H,26,27).
What are the key properties of N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide?
N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide has a molecular weight of 472.18 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-bromo-2-pyridinyl)amino]-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 4133912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).