cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid

C18H19F3N2O4S — CID 40646581

IUPACcis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C18H19F3N2O4S/c1-16(2)10(6-7-17(16,3)14(25)26)13(24)23-15-22-11-5-4-9(8-12(11)28-15)27-18(19,20)21/h4-5,8,10H,6-7H2,1-3H3,(H,25,26)(H,22,23,24)/t10-,17-/m0/s1
InChIKeyMHORALJDMGGTAR-BTDLBPIBSA-N
MW416.42 g/mol
LogP4.66
Rot. Bonds4

About cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid

cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 40646581) has the molecular formula C18H19F3N2O4S and a molecular weight of 416.42 g/mol. Its IUPAC name is cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID40646581
Molecular FormulaC18H19F3N2O4S
Molecular Weight416.42 g/mol
Exact Mass416.10
IUPAC Namecis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C18H19F3N2O4S/c1-16(2)10(6-7-17(16,3)14(25)26)13(24)23-15-22-11-5-4-9(8-12(11)28-15)27-18(19,20)21/h4-5,8,10H,6-7H2,1-3H3,(H,25,26)(H,22,23,24)/t10-,17-/m0/s1
InChIKeyMHORALJDMGGTAR-BTDLBPIBSA-N
XLogP4.66
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
4-oxo-4-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]but-2-enoic acid
CID 171905318
1-chloroethyl N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamate
CID 118029905
(1R,2S,4R)-2-methyl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 155760957
2-methyl-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclopropane-1-carboxamide
CID 42958187
1-(butanoylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]cyclopropane-1-carboxamide
CID 148519618
(2S,5R)-5-(aminomethyl)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120784969
methyl 5-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]thiophene-2-carboxylate
CID 55823981
2-(ethylamino)-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 122624925
1-amino-N-[2-oxo-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]ethyl]cyclobutane-1-carboxamide
CID 122624961
2-pyrrolidin-2-yl-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]acetamide
CID 119696765
1-cyclopentyl-5-oxo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 167895842

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid (CID 40646581) is cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid is CC1(C)[C@H](C(=O)Nc2nc3ccc(OC(F)(F)F)cc3s2)CC[C@@]1(C)C(=O)O.
What is the InChIKey of cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is MHORALJDMGGTAR-BTDLBPIBSA-N. The full InChI is InChI=1S/C18H19F3N2O4S/c1-16(2)10(6-7-17(16,3)14(25)26)13(24)23-15-22-11-5-4-9(8-12(11)28-15)27-18(19,20)21/h4-5,8,10H,6-7H2,1-3H3,(H,25,26)(H,22,23,24)/t10-,17-/m0/s1.
What are the key properties of cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid?
cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 416.42 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-1,2,2-trimethyl-3-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 40646581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).