trans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide

C20H20F3N3O2S — CID 135377596

IUPACtrans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide
SMILESCC(NC(=O)[C@@H]1C[C@H]1c1cn(C)c2ccccc12)c1cnc(OCC(F)(F)F)s1
InChIInChI=1S/C20H20F3N3O2S/c1-11(17-8-24-19(29-17)28-10-20(21,22)23)25-18(27)14-7-13(14)15-9-26(2)16-6-4-3-5-12(15)16/h3-6,8-9,11,13-14H,7,10H2,1-2H3,(H,25,27)/t11?,13-,14-/m1/s1
InChIKeyVLOIZXNFNKZUQO-HIDCPEKUSA-N
MW423.46 g/mol
LogP4.56
Rot. Bonds6

About trans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide (PubChem CID 135377596) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is trans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide
PubChem CID135377596
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Nametrans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide
SMILESCC(NC(=O)[C@@H]1C[C@H]1c1cn(C)c2ccccc12)c1cnc(OCC(F)(F)F)s1
InChIInChI=1S/C20H20F3N3O2S/c1-11(17-8-24-19(29-17)28-10-20(21,22)23)25-18(27)14-7-13(14)15-9-26(2)16-6-4-3-5-12(15)16/h3-6,8-9,11,13-14H,7,10H2,1-2H3,(H,25,27)/t11?,13-,14-/m1/s1
InChIKeyVLOIZXNFNKZUQO-HIDCPEKUSA-N
XLogP4.56
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide (CID 135377596) is trans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide is CC(NC(=O)[C@@H]1C[C@H]1c1cn(C)c2ccccc12)c1cnc(OCC(F)(F)F)s1.
What is the InChIKey of trans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide?
The InChIKey is VLOIZXNFNKZUQO-HIDCPEKUSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-11(17-8-24-19(29-17)28-10-20(21,22)23)25-18(27)14-7-13(14)15-9-26(2)16-6-4-3-5-12(15)16/h3-6,8-9,11,13-14H,7,10H2,1-2H3,(H,25,27)/t11?,13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide has a molecular weight of 423.46 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(1-methylindol-3-yl)-N-[1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135377596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).