2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide

C19H18F6N4O — CID 87832771

IUPAC2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)c(CN2CCNCC2)c1)c1cccnc1F
InChIInChI=1S/C19H18F6N4O/c20-16-14(2-1-5-27-16)17(30)28-13-3-4-15(18(21,22)19(23,24)25)12(10-13)11-29-8-6-26-7-9-29/h1-5,10,26H,6-9,11H2,(H,28,30)
InChIKeyAXACSTCTRSFZDM-UHFFFAOYSA-N
MW432.37 g/mol
LogP3.53
Rot. Bonds5

About 2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide

2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide (PubChem CID 87832771) has the molecular formula C19H18F6N4O and a molecular weight of 432.37 g/mol. Its IUPAC name is 2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide
PubChem CID87832771
Molecular FormulaC19H18F6N4O
Molecular Weight432.37 g/mol
Exact Mass432.14
IUPAC Name2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)C(F)(F)F)c(CN2CCNCC2)c1)c1cccnc1F
InChIInChI=1S/C19H18F6N4O/c20-16-14(2-1-5-27-16)17(30)28-13-3-4-15(18(21,22)19(23,24)25)12(10-13)11-29-8-6-26-7-9-29/h1-5,10,26H,6-9,11H2,(H,28,30)
InChIKeyAXACSTCTRSFZDM-UHFFFAOYSA-N
XLogP3.53
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 69263023
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N-[4-tert-butyl-3-[[2-(dimethylamino)acetyl]amino]phenyl]-2-fluoropyridine-3-carboxamide
CID 69260763
2-chloro-N-[3-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
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N-(3-acetamido-4-fluorophenyl)-2-fluoropyridine-3-carboxamide
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3-chloro-N-[4-hydroxy-3-(piperazin-1-ylmethyl)phenyl]quinoxaline-2-carboxamide
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1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine
CID 134413230
2-fluoro-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)pyridine-3-carboxamide
CID 155781281
2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-3-pyrrolidin-1-ylbutanoic acid
CID 158218178
tert-butyl 2-[5-[(2-chloropyridine-3-carbonyl)amino]-2-(1,1,2,2,2-pentafluoroethyl)phenoxy]-2-pyrrolidin-2-ylacetate
CID 87959620

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide?
The IUPAC name of 2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide (CID 87832771) is 2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide?
The canonical SMILES for 2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(C(F)(F)C(F)(F)F)c(CN2CCNCC2)c1)c1cccnc1F.
What is the InChIKey of 2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide?
The InChIKey is AXACSTCTRSFZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4O/c20-16-14(2-1-5-27-16)17(30)28-13-3-4-15(18(21,22)19(23,24)25)12(10-13)11-29-8-6-26-7-9-29/h1-5,10,26H,6-9,11H2,(H,28,30).
What are the key properties of 2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide?
2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 432.37 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[4-(1,1,2,2,2-pentafluoroethyl)-3-(piperazin-1-ylmethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 87832771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).