(2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide

C24H30F3N3O3S — CID 66556415

IUPAC(2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)[C@H]1CN(Cc4ccc(SC(F)(F)F)cc4)CCO1)C(C3)C2
InChIInChI=1S/C24H30F3N3O3S/c25-24(26,27)34-18-3-1-14(2-4-18)12-30-5-6-33-19(13-30)21(31)29-20-16-7-15-8-17(20)11-23(9-15,10-16)22(28)32/h1-4,15-17,19-20H,5-13H2,(H2,28,32)(H,29,31)/t15?,16?,17?,19-,20?,23?/m1/s1
InChIKeyYSXYTKFIGDRIBK-TXPUYBBUSA-N
MW497.58 g/mol
LogP3.30
Rot. Bonds6

About (2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide

(2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide (PubChem CID 66556415) has the molecular formula C24H30F3N3O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is (2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide
PubChem CID66556415
Molecular FormulaC24H30F3N3O3S
Molecular Weight497.58 g/mol
Exact Mass497.20
IUPAC Name(2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)[C@H]1CN(Cc4ccc(SC(F)(F)F)cc4)CCO1)C(C3)C2
InChIInChI=1S/C24H30F3N3O3S/c25-24(26,27)34-18-3-1-14(2-4-18)12-30-5-6-33-19(13-30)21(31)29-20-16-7-15-8-17(20)11-23(9-15,10-16)22(28)32/h1-4,15-17,19-20H,5-13H2,(H2,28,32)(H,29,31)/t15?,16?,17?,19-,20?,23?/m1/s1
InChIKeyYSXYTKFIGDRIBK-TXPUYBBUSA-N
XLogP3.30
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide?
The IUPAC name of (2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide (CID 66556415) is (2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide.
What is the SMILES notation for (2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide?
The canonical SMILES for (2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)[C@H]1CN(Cc4ccc(SC(F)(F)F)cc4)CCO1)C(C3)C2.
What is the InChIKey of (2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide?
The InChIKey is YSXYTKFIGDRIBK-TXPUYBBUSA-N. The full InChI is InChI=1S/C24H30F3N3O3S/c25-24(26,27)34-18-3-1-14(2-4-18)12-30-5-6-33-19(13-30)21(31)29-20-16-7-15-8-17(20)11-23(9-15,10-16)22(28)32/h1-4,15-17,19-20H,5-13H2,(H2,28,32)(H,29,31)/t15?,16?,17?,19-,20?,23?/m1/s1.
What are the key properties of (2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide?
(2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide has a molecular weight of 497.58 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-carbamoyl-2-adamantyl)-4-[[4-(trifluoromethylsulfanyl)phenyl]methyl]morpholine-2-carboxamide is sourced from PubChem (CID 66556415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).