trans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C13H14F3N3O3S — CID 167872607

IUPACtrans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)N1CCN(c2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C13H14F3N3O3S/c14-13(15,16)9-6-23-12(17-9)19-3-1-18(2-4-19)10(20)7-5-8(7)11(21)22/h6-8H,1-5H2,(H,21,22)/t7-,8-/m1/s1
InChIKeyMRKPCZNYKDICNU-HTQZYQBOSA-N
MW349.33 g/mol
LogP1.53
Rot. Bonds3

About trans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 167872607) has the molecular formula C13H14F3N3O3S and a molecular weight of 349.33 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID167872607
Molecular FormulaC13H14F3N3O3S
Molecular Weight349.33 g/mol
Exact Mass349.07
IUPAC Nametrans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1C(=O)N1CCN(c2nc(C(F)(F)F)cs2)CC1
InChIInChI=1S/C13H14F3N3O3S/c14-13(15,16)9-6-23-12(17-9)19-3-1-18(2-4-19)10(20)7-5-8(7)11(21)22/h6-8H,1-5H2,(H,21,22)/t7-,8-/m1/s1
InChIKeyMRKPCZNYKDICNU-HTQZYQBOSA-N
XLogP1.53
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 51.53
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-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 167872607) is trans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1C(=O)N1CCN(c2nc(C(F)(F)F)cs2)CC1.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is MRKPCZNYKDICNU-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H14F3N3O3S/c14-13(15,16)9-6-23-12(17-9)19-3-1-18(2-4-19)10(20)7-5-8(7)11(21)22/h6-8H,1-5H2,(H,21,22)/t7-,8-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 349.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167872607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).