N-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide

C23H28F5N5O — CID 178041513

IUPACN-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1nccc(-c2nc(N3CCNCC3)ccc2C(F)(F)F)c1C(C)C(F)F
InChIInChI=1S/C23H28F5N5O/c1-4-13(2)22(34)32-21-18(14(3)20(24)25)15(7-8-30-21)19-16(23(26,27)28)5-6-17(31-19)33-11-9-29-10-12-33/h5-8,13-14,20,29H,4,9-12H2,1-3H3,(H,30,32,34)
InChIKeyCMCQMHWDYXZXGH-UHFFFAOYSA-N
MW485.50 g/mol
LogP4.93
Rot. Bonds7

About N-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide

N-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide (PubChem CID 178041513) has the molecular formula C23H28F5N5O and a molecular weight of 485.50 g/mol. Its IUPAC name is N-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide
PubChem CID178041513
Molecular FormulaC23H28F5N5O
Molecular Weight485.50 g/mol
Exact Mass485.22
IUPAC NameN-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1nccc(-c2nc(N3CCNCC3)ccc2C(F)(F)F)c1C(C)C(F)F
InChIInChI=1S/C23H28F5N5O/c1-4-13(2)22(34)32-21-18(14(3)20(24)25)15(7-8-30-21)19-16(23(26,27)28)5-6-17(31-19)33-11-9-29-10-12-33/h5-8,13-14,20,29H,4,9-12H2,1-3H3,(H,30,32,34)
InChIKeyCMCQMHWDYXZXGH-UHFFFAOYSA-N
XLogP4.93
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide with MolForge

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Related Compounds

1-[6-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 11725490
1-[5-(1,1-difluoroethyl)-6-methyl-2-pyridinyl]piperazine
CID 162549104
4-piperazin-1-yl-2-(trifluoromethyl)pyrimidine;2,2,2-trifluoroacetic acid;2-(trifluoromethyl)pyrimidine
CID 87767979
2-ethyl-4-piperazin-1-ylpyrimidine;dihydrochloride
CID 18698026
N-[6-(5-fluoro-2-methylphenyl)-5-(trifluoromethyl)-2-pyridinyl]-2-piperazin-1-ylpyridine-4-sulfonamide
CID 134328909
2-(2-methylbutanoylamino)pyridine-3-carboxylic acid
CID 63654439
1-(6-butan-2-yl-2-pyridinyl)piperazine;molecular hydrogen
CID 156652390
1-(2-methyl-6-piperazin-1-yl-3-pyridinyl)propan-1-ol
CID 102546266
[(1R)-1-(4-piperazin-1-ylpyrimidin-2-yl)ethyl] butanoate
CID 15552198
4-(2-piperazin-1-yl-4-pyridinyl)-8-(trifluoromethyl)quinoline;tetrahydrochloride
CID 171686354
6-piperazin-1-yl-2-propan-2-yl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine
CID 25248608
N-methyl-4-piperazin-1-ylpyrimidin-2-amine
CID 80838050

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide?
The IUPAC name of N-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide (CID 178041513) is N-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide?
The canonical SMILES for N-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide is CCC(C)C(=O)Nc1nccc(-c2nc(N3CCNCC3)ccc2C(F)(F)F)c1C(C)C(F)F.
What is the InChIKey of N-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide?
The InChIKey is CMCQMHWDYXZXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F5N5O/c1-4-13(2)22(34)32-21-18(14(3)20(24)25)15(7-8-30-21)19-16(23(26,27)28)5-6-17(31-19)33-11-9-29-10-12-33/h5-8,13-14,20,29H,4,9-12H2,1-3H3,(H,30,32,34).
What are the key properties of N-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide?
N-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide has a molecular weight of 485.50 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,1-difluoropropan-2-yl)-4-[6-piperazin-1-yl-3-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-2-methylbutanamide is sourced from PubChem (CID 178041513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).