2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C24H18F5N9O — CID 118408792

IUPAC2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(Cc4nnn(C)n4)nn3-c3ccc(F)cc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C24H18F5N9O/c1-36-8-7-20(33-36)16-11-17(19(26)12-18(16)24(27,28)29)23(39)30-22-10-14(9-21-31-35-37(2)34-21)32-38(22)15-5-3-13(25)4-6-15/h3-8,10-12H,9H2,1-2H3,(H,30,39)
InChIKeyCEXUKBVSWSLTNV-UHFFFAOYSA-N
MW543.46 g/mol
LogP3.94
Rot. Bonds6

About 2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 118408792) has the molecular formula C24H18F5N9O and a molecular weight of 543.46 g/mol. Its IUPAC name is 2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID118408792
Molecular FormulaC24H18F5N9O
Molecular Weight543.46 g/mol
Exact Mass543.16
IUPAC Name2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3cc(Cc4nnn(C)n4)nn3-c3ccc(F)cc3)c(F)cc2C(F)(F)F)n1
InChIInChI=1S/C24H18F5N9O/c1-36-8-7-20(33-36)16-11-17(19(26)12-18(16)24(27,28)29)23(39)30-22-10-14(9-21-31-35-37(2)34-21)32-38(22)15-5-3-13(25)4-6-15/h3-8,10-12H,9H2,1-2H3,(H,30,39)
InChIKeyCEXUKBVSWSLTNV-UHFFFAOYSA-N
XLogP3.94
TPSA108.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-(4-methylphenyl)-3-[(2-oxo-1H-pyridin-3-yl)methyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 144934350
2-[1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]pyrazol-3-yl]pyrimidine-4-carboxamide
CID 118408798
N-[1-(4-fluorophenyl)-3-[(2Z)-2-hydrazinylidene-2-[2-(2-hydroxyethyl)hydrazinyl]ethyl]pyrazol-5-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 144934366
methyl 2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoate
CID 162365238
N-[6-(2-amino-2-oxoethyl)-4-phenyl-3-pyridinyl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393194
N-[2-(3-amino-3-oxopropyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393303
N-[5-(2-amino-2-oxoethyl)-3-phenylpyrazin-2-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393550
N-[2-(azidomethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393414
2-fluoro-N-[2-[2-[(3-hydroxycyclobutyl)amino]-2-oxoethyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118411435
2-fluoro-N-[2-[[(2-methoxyacetyl)amino]methyl]-4-phenylpyrimidin-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393346
N-[4-[2-[2-(dimethylamino)ethyl]phenyl]-2-methylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393757
N-[2-(1,2-diamino-2-oxoethyl)-4-phenylpyrimidin-5-yl]-2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393262

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 118408792) is 2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3cc(Cc4nnn(C)n4)nn3-c3ccc(F)cc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is CEXUKBVSWSLTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N9O/c1-36-8-7-20(33-36)16-11-17(19(26)12-18(16)24(27,28)29)23(39)30-22-10-14(9-21-31-35-37(2)34-21)32-38(22)15-5-3-13(25)4-6-15/h3-8,10-12H,9H2,1-2H3,(H,30,39).
What are the key properties of 2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 543.46 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[1-(4-fluorophenyl)-3-[(2-methyltetrazol-5-yl)methyl]pyrazol-5-yl]-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118408792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).