5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one

C20H17F3N2O3S — CID 91141545

IUPAC5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESNCc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)CC[C@H]2c1sc(=O)[nH]c1O
InChIInChI=1S/C20H17F3N2O3S/c21-20(22,23)12-2-6-16(11(7-12)9-24)28-13-3-5-14-10(8-13)1-4-15(14)17-18(26)25-19(27)29-17/h2-3,5-8,15,26H,1,4,9,24H2,(H,25,27)/t15-/m1/s1
InChIKeyQNKDARBGZXIEJB-OAHLLOKOSA-N
MW422.43 g/mol
LogP4.49
Rot. Bonds4

About 5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one

5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one (PubChem CID 91141545) has the molecular formula C20H17F3N2O3S and a molecular weight of 422.43 g/mol. Its IUPAC name is 5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one.

Molecular Properties

Compound Name5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one
PubChem CID91141545
Molecular FormulaC20H17F3N2O3S
Molecular Weight422.43 g/mol
Exact Mass422.09
IUPAC Name5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one
SMILESNCc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)CC[C@H]2c1sc(=O)[nH]c1O
InChIInChI=1S/C20H17F3N2O3S/c21-20(22,23)12-2-6-16(11(7-12)9-24)28-13-3-5-14-10(8-13)1-4-15(14)17-18(26)25-19(27)29-17/h2-3,5-8,15,26H,1,4,9,24H2,(H,25,27)/t15-/m1/s1
InChIKeyQNKDARBGZXIEJB-OAHLLOKOSA-N
XLogP4.49
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-5-[(1R)-5-[2-(trifluoromethoxy)phenoxy]-2,3-dihydro-1H-inden-1-yl]-3H-1,3-thiazol-2-one
CID 91477940
5-[(1R)-5-[2-chloro-5-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91331964
4-hydroxy-5-[(1R)-6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]-3H-1,3-thiazol-2-one
CID 90831179
5-[(1R)-5-[2-chloro-4-(1,2,2,2-tetrafluoroethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 91559859
5-[5-[1-(3,5-difluorophenyl)piperidin-3-yl]oxy-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one
CID 90941379
2-[(1S)-5-[2-methyl-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985892
[2-(3-methylphenoxy)-5-(trifluoromethyl)phenyl]methanamine
CID 43331214
[2-[3-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 19627404
5-[(1R)-5-[4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidine-2,4-dione
CID 58005292
[5-fluoro-2-[3-(trifluoromethyl)phenoxy]phenyl]methanamine
CID 63673150
5-[(1R)-5-[2-fluoro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-2-hydroxy-1,3-oxazolidin-4-one
CID 162552800
2-[(1S)-5-[2-(2,2-difluoroethoxy)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24983767

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one?
The IUPAC name of 5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one (CID 91141545) is 5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one.
What is the SMILES notation for 5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one?
The canonical SMILES for 5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one is NCc1cc(C(F)(F)F)ccc1Oc1ccc2c(c1)CC[C@H]2c1sc(=O)[nH]c1O.
What is the InChIKey of 5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one?
The InChIKey is QNKDARBGZXIEJB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H17F3N2O3S/c21-20(22,23)12-2-6-16(11(7-12)9-24)28-13-3-5-14-10(8-13)1-4-15(14)17-18(26)25-19(27)29-17/h2-3,5-8,15,26H,1,4,9,24H2,(H,25,27)/t15-/m1/s1.
What are the key properties of 5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one?
5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one has a molecular weight of 422.43 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-5-[2-(aminomethyl)-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]-4-hydroxy-3H-1,3-thiazol-2-one is sourced from PubChem (CID 91141545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).