(1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione

C26H18ClF6NO2S — CID 88579665

IUPAC(1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione
SMILESCc1sc(-c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)c(C(F)(F)F)c2)nc1C1C(=O)[C@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C26H18ClF6NO2S/c1-11-21(20-22(35)13-2-3-14(8-13)23(20)36)34-24(37-11)15-4-6-16(17(10-15)25(28,29)30)12-5-7-19(27)18(9-12)26(31,32)33/h4-7,9-10,13-14,20H,2-3,8H2,1H3/t13-,14-/m0/s1
InChIKeySNKOOXITCARJGR-KBPBESRZSA-N
MW557.94 g/mol
LogP8.13
Rot. Bonds3

About (1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione

(1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione (PubChem CID 88579665) has the molecular formula C26H18ClF6NO2S and a molecular weight of 557.94 g/mol. Its IUPAC name is (1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name(1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione
PubChem CID88579665
Molecular FormulaC26H18ClF6NO2S
Molecular Weight557.94 g/mol
Exact Mass557.07
IUPAC Name(1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione
SMILESCc1sc(-c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)c(C(F)(F)F)c2)nc1C1C(=O)[C@H]2CC[C@@H](C2)C1=O
InChIInChI=1S/C26H18ClF6NO2S/c1-11-21(20-22(35)13-2-3-14(8-13)23(20)36)34-24(37-11)15-4-6-16(17(10-15)25(28,29)30)12-5-7-19(27)18(9-12)26(31,32)33/h4-7,9-10,13-14,20H,2-3,8H2,1H3/t13-,14-/m0/s1
InChIKeySNKOOXITCARJGR-KBPBESRZSA-N
XLogP8.13
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.94
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1S,5S)-3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione
CID 88579663
methyl 4-[4-[(1S,5S)-2,4-dioxo-3-bicyclo[3.2.1]octanyl]-5-methyl-1,3-thiazol-2-yl]benzoate
CID 88579720
(1S,5R)-3-[5-[4-chloro-3-(trifluoromethyl)phenyl]-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
CID 58509681
3-[2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]prop-1-en-2-ol
CID 89024193
[4-cyclopropyl-2-[4-fluoro-2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanamine
CID 114361920
[2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazol-5-yl]-(4-cyclopentylpiperazin-1-yl)methanone
CID 59338478
1,2-dichloro-4-[4-chloro-3-(trifluoromethyl)phenyl]benzene
CID 118805005
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 90726045
1,2-dichloro-4-[4-chloro-2-(trifluoromethyl)phenyl]benzene
CID 134627973
1-(3,4-dichlorophenyl)-2,4-bis(trifluoromethyl)benzene
CID 173271206
(1R,5S)-3-[5-(6-chloro-4-methyl-3-pyridinyl)-2-ethylphenyl]bicyclo[3.2.1]octane-2,4-dione
CID 91212310
[5-[4-chloro-3-(trifluoromethyl)phenyl]thiophen-2-yl]-cyclopropylmethanamine
CID 43331838

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of (1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione (CID 88579665) is (1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for (1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for (1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione is Cc1sc(-c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)c(C(F)(F)F)c2)nc1C1C(=O)[C@H]2CC[C@@H](C2)C1=O.
What is the InChIKey of (1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione?
The InChIKey is SNKOOXITCARJGR-KBPBESRZSA-N. The full InChI is InChI=1S/C26H18ClF6NO2S/c1-11-21(20-22(35)13-2-3-14(8-13)23(20)36)34-24(37-11)15-4-6-16(17(10-15)25(28,29)30)12-5-7-19(27)18(9-12)26(31,32)33/h4-7,9-10,13-14,20H,2-3,8H2,1H3/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione?
(1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione has a molecular weight of 557.94 g/mol, XLogP of 8.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[2-[4-[4-chloro-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]bicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 88579665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).