N-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

C26H23F7N2O4S — CID 175200742

IUPACN-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CCNC2C(=O)NC1(C(O)(C(F)(F)F)C(F)(F)F)C=CC(c2ccccc2F)=CC1
InChIInChI=1S/C26H23F7N2O4S/c1-40(38,39)17-6-7-19-16(14-17)10-13-34-21(19)22(36)35-23(24(37,25(28,29)30)26(31,32)33)11-8-15(9-12-23)18-4-2-3-5-20(18)27/h2-9,11,14,21,34,37H,10,12-13H2,1H3,(H,35,36)
InChIKeyXMQGAJFZIRJNQC-UHFFFAOYSA-N
MW592.53 g/mol
LogP4.17
Rot. Bonds5

About N-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide

N-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (PubChem CID 175200742) has the molecular formula C26H23F7N2O4S and a molecular weight of 592.53 g/mol. Its IUPAC name is N-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
PubChem CID175200742
Molecular FormulaC26H23F7N2O4S
Molecular Weight592.53 g/mol
Exact Mass592.13
IUPAC NameN-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CCNC2C(=O)NC1(C(O)(C(F)(F)F)C(F)(F)F)C=CC(c2ccccc2F)=CC1
InChIInChI=1S/C26H23F7N2O4S/c1-40(38,39)17-6-7-19-16(14-17)10-13-34-21(19)22(36)35-23(24(37,25(28,29)30)26(31,32)33)11-8-15(9-12-23)18-4-2-3-5-20(18)27/h2-9,11,14,21,34,37H,10,12-13H2,1H3,(H,35,36)
InChIKeyXMQGAJFZIRJNQC-UHFFFAOYSA-N
XLogP4.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.53
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The IUPAC name of N-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide (CID 175200742) is N-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The canonical SMILES for N-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is CS(=O)(=O)c1ccc2c(c1)CCNC2C(=O)NC1(C(O)(C(F)(F)F)C(F)(F)F)C=CC(c2ccccc2F)=CC1.
What is the InChIKey of N-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
The InChIKey is XMQGAJFZIRJNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F7N2O4S/c1-40(38,39)17-6-7-19-16(14-17)10-13-34-21(19)22(36)35-23(24(37,25(28,29)30)26(31,32)33)11-8-15(9-12-23)18-4-2-3-5-20(18)27/h2-9,11,14,21,34,37H,10,12-13H2,1H3,(H,35,36).
What are the key properties of N-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide?
N-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide has a molecular weight of 592.53 g/mol, XLogP of 4.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluorophenyl)-1-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-yl]-6-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 175200742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).