N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide

C23H22F3N3OS — CID 171514138

IUPACN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide
SMILESO=C(C1CCSCC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccccc1
InChIInChI=1S/C23H22F3N3OS/c24-19-12-16(20-13-21(22(25)26)28-27-20)6-7-17(19)14-29(18-4-2-1-3-5-18)23(30)15-8-10-31-11-9-15/h1-7,12,15,22H,8-11,13-14H2
InChIKeyFKVPJMLHGJVOAJ-UHFFFAOYSA-N
MW445.51 g/mol
LogP5.32
Rot. Bonds6

About N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide (PubChem CID 171514138) has the molecular formula C23H22F3N3OS and a molecular weight of 445.51 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide
PubChem CID171514138
Molecular FormulaC23H22F3N3OS
Molecular Weight445.51 g/mol
Exact Mass445.14
IUPAC NameN-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide
SMILESO=C(C1CCSCC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccccc1
InChIInChI=1S/C23H22F3N3OS/c24-19-12-16(20-13-21(22(25)26)28-27-20)6-7-17(19)14-29(18-4-2-1-3-5-18)23(30)15-8-10-31-11-9-15/h1-7,12,15,22H,8-11,13-14H2
InChIKeyFKVPJMLHGJVOAJ-UHFFFAOYSA-N
XLogP5.32
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1-cyclobutylpiperidin-4-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]aniline;methane
CID 145239475
acetamide;N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-methylidene-1,4-thiazinan-4-yl)ethenyl]aniline
CID 171513980
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[1-(1-ethenylazetidin-3-yl)ethenyl]-3-fluoroaniline
CID 145239501
N-[1-(azetidin-3-yl)ethenyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoroaniline;ethane
CID 145239466
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-methylazetidin-3-yl)ethenyl]aniline
CID 134568615
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-(furan-2-yl)-N-(1-thiomorpholin-4-ylethenyl)aniline
CID 171514049
1-(3-chlorophenyl)-1-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-[2-(dimethylamino)ethyl]-3-ethylurea
CID 169107049
N-(3-chloro-2-fluorophenyl)-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-ethylpiperazine-1-carboxamide
CID 171832088
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-3-fluoro-N-[1-(1-prop-1-en-2-ylazetidin-3-yl)ethenyl]aniline
CID 145239479
4-acetyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-(3-fluorophenyl)piperazine-1-sulfinamide
CID 145239665
3-chloro-N-[3-[4-(1-cyclopropylethenyl)piperazin-1-yl]prop-1-en-2-yl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline;1-(1-cyclopropylethenyl)piperazine;methane
CID 145239614
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline
CID 145239862

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide?
The IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide (CID 171514138) is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide.
What is the SMILES notation for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide?
The canonical SMILES for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide is O=C(C1CCSCC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccccc1.
What is the InChIKey of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide?
The InChIKey is FKVPJMLHGJVOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3OS/c24-19-12-16(20-13-21(22(25)26)28-27-20)6-7-17(19)14-29(18-4-2-1-3-5-18)23(30)15-8-10-31-11-9-15/h1-7,12,15,22H,8-11,13-14H2.
What are the key properties of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide?
N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide has a molecular weight of 445.51 g/mol, XLogP of 5.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-phenylthiane-4-carboxamide is sourced from PubChem (CID 171514138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).