(2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide

C26H26F3N3O4S — CID 71104008

IUPAC(2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
SMILESCNC(=O)[C@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)N1Cc2ccccc2C1
InChIInChI=1S/C26H26F3N3O4S/c1-30-25(33)24(31-15-18-5-3-4-6-19(18)16-31)17-32(37(2,34)35)21-9-13-23(14-10-21)36-22-11-7-20(8-12-22)26(27,28)29/h3-14,24H,15-17H2,1-2H3,(H,30,33)/t24-/m0/s1
InChIKeyAMAAVOLWMINCNA-DEOSSOPVSA-N
MW533.57 g/mol
LogP4.39
Rot. Bonds8

About (2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide

(2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide (PubChem CID 71104008) has the molecular formula C26H26F3N3O4S and a molecular weight of 533.57 g/mol. Its IUPAC name is (2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide.

Molecular Properties

Compound Name(2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
PubChem CID71104008
Molecular FormulaC26H26F3N3O4S
Molecular Weight533.57 g/mol
Exact Mass533.16
IUPAC Name(2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide
SMILESCNC(=O)[C@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)N1Cc2ccccc2C1
InChIInChI=1S/C26H26F3N3O4S/c1-30-25(33)24(31-15-18-5-3-4-6-19(18)16-31)17-32(37(2,34)35)21-9-13-23(14-10-21)36-22-11-7-20(8-12-22)26(27,28)29/h3-14,24H,15-17H2,1-2H3,(H,30,33)/t24-/m0/s1
InChIKeyAMAAVOLWMINCNA-DEOSSOPVSA-N
XLogP4.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.57
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
The IUPAC name of (2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide (CID 71104008) is (2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide.
What is the SMILES notation for (2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
The canonical SMILES for (2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide is CNC(=O)[C@H](CN(c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)S(C)(=O)=O)N1Cc2ccccc2C1.
What is the InChIKey of (2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
The InChIKey is AMAAVOLWMINCNA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26F3N3O4S/c1-30-25(33)24(31-15-18-5-3-4-6-19(18)16-31)17-32(37(2,34)35)21-9-13-23(14-10-21)36-22-11-7-20(8-12-22)26(27,28)29/h3-14,24H,15-17H2,1-2H3,(H,30,33)/t24-/m0/s1.
What are the key properties of (2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide?
(2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide has a molecular weight of 533.57 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-dihydroisoindol-2-yl)-N-methyl-3-[N-methylsulfonyl-4-[4-(trifluoromethyl)phenoxy]anilino]propanamide is sourced from PubChem (CID 71104008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).