4-chloro-3-[[6-[3-(2,2-dimethylpropanoylamino)-2-hydroxypropyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

About 4-chloro-3-[[6-[3-(2,2-dimethylpropanoylamino)-2-hydroxypropyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide

4-chloro-3-[[6-[3-(2,2-dimethylpropanoylamino)-2-hydroxypropyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 130425269) has the molecular formula C28H32ClF3N2O6S and a molecular weight of 617.09 g/mol. Its IUPAC name is 4-chloro-3-[[6-[3-(2,2-dimethylpropanoylamino)-2-hydroxypropyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name	4-chloro-3-[[6-[3-(2,2-dimethylpropanoylamino)-2-hydroxypropyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID	130425269
Molecular Formula	C28H32ClF3N2O6S
Molecular Weight	617.09 g/mol
Exact Mass	616.16
IUPAC Name	4-chloro-3-[[6-[3-(2,2-dimethylpropanoylamino)-2-hydroxypropyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
SMILES	CC(C)(C)C(=O)NCC(O)CC1(O)C2CC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2
InChI	InChI=1S/C28H32ClF3N2O6S/c1-27(2,3)26(37)33-13-18(35)12-28(38)15-7-16(28)9-19(8-15)41(39,40)23-6-14(4-5-20(23)29)25(36)34-17-10-21(30)24(32)22(31)11-17/h4-6,10-11,15-16,18-19,35,38H,7-9,12-13H2,1-3H3,(H,33,37)(H,34,36)
InChIKey	PWHGEMDOWVMUCO-UHFFFAOYSA-N
XLogP	4.23
TPSA	132.80 Å²
H-Bond Donors	4
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.09
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[6-[3-(2,2-dimethylpropanoylamino)-2-hydroxypropyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The IUPAC name of 4-chloro-3-[[6-[3-(2,2-dimethylpropanoylamino)-2-hydroxypropyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide (CID 130425269) is 4-chloro-3-[[6-[3-(2,2-dimethylpropanoylamino)-2-hydroxypropyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide.

What is the SMILES notation for 4-chloro-3-[[6-[3-(2,2-dimethylpropanoylamino)-2-hydroxypropyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The canonical SMILES for 4-chloro-3-[[6-[3-(2,2-dimethylpropanoylamino)-2-hydroxypropyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is CC(C)(C)C(=O)NCC(O)CC1(O)C2CC1CC(S(=O)(=O)c1cc(C(=O)Nc3cc(F)c(F)c(F)c3)ccc1Cl)C2.

What is the InChIKey of 4-chloro-3-[[6-[3-(2,2-dimethylpropanoylamino)-2-hydroxypropyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

The InChIKey is PWHGEMDOWVMUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClF3N2O6S/c1-27(2,3)26(37)33-13-18(35)12-28(38)15-7-16(28)9-19(8-15)41(39,40)23-6-14(4-5-20(23)29)25(36)34-17-10-21(30)24(32)22(31)11-17/h4-6,10-11,15-16,18-19,35,38H,7-9,12-13H2,1-3H3,(H,33,37)(H,34,36).

What are the key properties of 4-chloro-3-[[6-[3-(2,2-dimethylpropanoylamino)-2-hydroxypropyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide?

4-chloro-3-[[6-[3-(2,2-dimethylpropanoylamino)-2-hydroxypropyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 617.09 g/mol, XLogP of 4.23, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-3-[[6-[3-(2,2-dimethylpropanoylamino)-2-hydroxypropyl]-6-hydroxy-3-bicyclo[3.1.1]heptanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 130425269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).