4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

C25H23ClF3N3O3S — CID 130402246

IUPAC4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CCC2CC(Cn2cccn2)C3)c1
InChIInChI=1S/C25H23ClF3N3O3S/c26-19-5-4-17(25(33)31-18-11-20(27)23(29)21(28)12-18)10-22(19)36(34,35)24-15-2-3-16(24)9-14(8-15)13-32-7-1-6-30-32/h1,4-7,10-12,14-16,24H,2-3,8-9,13H2,(H,31,33)
InChIKeyFHTIKBGHJXEMFH-UHFFFAOYSA-N
MW537.99 g/mol
LogP5.48
Rot. Bonds6

About 4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130402246) has the molecular formula C25H23ClF3N3O3S and a molecular weight of 537.99 g/mol. Its IUPAC name is 4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID130402246
Molecular FormulaC25H23ClF3N3O3S
Molecular Weight537.99 g/mol
Exact Mass537.11
IUPAC Name4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CCC2CC(Cn2cccn2)C3)c1
InChIInChI=1S/C25H23ClF3N3O3S/c26-19-5-4-17(25(33)31-18-11-20(27)23(29)21(28)12-18)10-22(19)36(34,35)24-15-2-3-16(24)9-14(8-15)13-32-7-1-6-30-32/h1,4-7,10-12,14-16,24H,2-3,8-9,13H2,(H,31,33)
InChIKeyFHTIKBGHJXEMFH-UHFFFAOYSA-N
XLogP5.48
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.99
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[[(5S)-8-hydroxy-8-(pyrazol-1-ylmethyl)-3-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130397448
methyl N-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl]carbamate
CID 130402119
[(1S,5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate
CID 154959420
4-chloro-3-[(3-oxo-8-bicyclo[3.2.1]octanyl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402368
methyl N-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-bicyclo[3.2.1]octanyl]carbamate
CID 130397597
4-chloro-3-[[3-hydroxy-3-(imidazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402078
8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130402223
(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130397399
4-chloro-3-[[(2R,7R)-2-(1H-imidazol-2-yl)-7-bicyclo[2.2.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130425397
4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402335
4-chloro-3-[[3-(hydroxymethyl)-3-(methylideneamino)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 147456635
[(2S,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-bicyclo[2.2.1]heptanyl]methyl N-methylcarbamate
CID 130425306

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130402246) is 4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(Cl)c(S(=O)(=O)C2C3CCC2CC(Cn2cccn2)C3)c1.
What is the InChIKey of 4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is FHTIKBGHJXEMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O3S/c26-19-5-4-17(25(33)31-18-11-20(27)23(29)21(28)12-18)10-22(19)36(34,35)24-15-2-3-16(24)9-14(8-15)13-32-7-1-6-30-32/h1,4-7,10-12,14-16,24H,2-3,8-9,13H2,(H,31,33).
What are the key properties of 4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?
4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 537.99 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[3-(pyrazol-1-ylmethyl)-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130402246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).