N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide

C22H21ClF6N2O2S — CID 125498501

About N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide

N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide (PubChem CID 125498501) has the molecular formula C22H21ClF6N2O2S and a molecular weight of 526.93 g/mol. Its IUPAC name is N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide.

Molecular Properties

• Compound Name: N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide
• PubChem CID: 125498501
• Molecular Formula: C22H21ClF6N2O2S
• Molecular Weight: 526.93 g/mol
• Exact Mass: 526.09
• IUPAC Name: N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide
• SMILES: CSCC(=O)N[C@@H]1CCc2cc(NC[C@](O)(c3cc(Cl)cc(C(F)(F)F)c3)C(F)(F)F)ccc21
• InChI: InChI=1S/C22H21ClF6N2O2S/c1-34-10-19(32)31-18-5-2-12-6-16(3-4-17(12)18)30-11-20(33,22(27,28)29)13-7-14(21(24,25)26)9-15(23)8-13/h3-4,6-9,18,30,33H,2,5,10-11H2,1H3,(H,31,32)/t18-,20+/m1/s1
• InChIKey: LINFZJTVUXQNDU-QUCCMNQESA-N
• XLogP: 5.69
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.93
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide?

The IUPAC name of N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide (CID 125498501) is N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide.

What is the SMILES notation for N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide?

The canonical SMILES for N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide is CSCC(=O)N[C@@H]1CCc2cc(NC[C@](O)(c3cc(Cl)cc(C(F)(F)F)c3)C(F)(F)F)ccc21.

What is the InChIKey of N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide?

The InChIKey is LINFZJTVUXQNDU-QUCCMNQESA-N. The full InChI is InChI=1S/C22H21ClF6N2O2S/c1-34-10-19(32)31-18-5-2-12-6-16(3-4-17(12)18)30-11-20(33,22(27,28)29)13-7-14(21(24,25)26)9-15(23)8-13/h3-4,6-9,18,30,33H,2,5,10-11H2,1H3,(H,31,32)/t18-,20+/m1/s1.

What are the key properties of N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide?

N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide has a molecular weight of 526.93 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-5-[[(2R)-2-[3-chloro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropyl]amino]-2,3-dihydro-1H-inden-1-yl]-2-methylsulfanylacetamide is sourced from PubChem (CID 125498501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).