3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide

C28H29ClF3NO4S — CID 11962390

IUPAC3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl)c1c(O)c(C23CC4CC(CC(C4)C2)C3)cc2c1CCCC2
InChIInChI=1S/C28H29ClF3NO4S/c29-22-11-19(38(36,37)28(30,31)32)5-6-23(22)33-26(35)24-20-4-2-1-3-18(20)10-21(25(24)34)27-12-15-7-16(13-27)9-17(8-15)14-27/h5-6,10-11,15-17,34H,1-4,7-9,12-14H2,(H,33,35)
InChIKeyCWHUOWOOMGDMDG-UHFFFAOYSA-N
MW568.06 g/mol
LogP6.94
Rot. Bonds4

About 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide

3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide (PubChem CID 11962390) has the molecular formula C28H29ClF3NO4S and a molecular weight of 568.06 g/mol. Its IUPAC name is 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide.

Molecular Properties

Compound Name3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide
PubChem CID11962390
Molecular FormulaC28H29ClF3NO4S
Molecular Weight568.06 g/mol
Exact Mass567.15
IUPAC Name3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl)c1c(O)c(C23CC4CC(CC(C4)C2)C3)cc2c1CCCC2
InChIInChI=1S/C28H29ClF3NO4S/c29-22-11-19(38(36,37)28(30,31)32)5-6-23(22)33-26(35)24-20-4-2-1-3-18(20)10-21(25(24)34)27-12-15-7-16(13-27)9-17(8-15)14-27/h5-6,10-11,15-17,34H,1-4,7-9,12-14H2,(H,33,35)
InChIKeyCWHUOWOOMGDMDG-UHFFFAOYSA-N
XLogP6.94
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.06
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-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 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The IUPAC name of 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide (CID 11962390) is 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide.
What is the SMILES notation for 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The canonical SMILES for 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide is O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Cl)c1c(O)c(C23CC4CC(CC(C4)C2)C3)cc2c1CCCC2.
What is the InChIKey of 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
The InChIKey is CWHUOWOOMGDMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3NO4S/c29-22-11-19(38(36,37)28(30,31)32)5-6-23(22)33-26(35)24-20-4-2-1-3-18(20)10-21(25(24)34)27-12-15-7-16(13-27)9-17(8-15)14-27/h5-6,10-11,15-17,34H,1-4,7-9,12-14H2,(H,33,35).
What are the key properties of 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide?
3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide has a molecular weight of 568.06 g/mol, XLogP of 6.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-N-[2-chloro-4-(trifluoromethylsulfonyl)phenyl]-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carboxamide is sourced from PubChem (CID 11962390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).