cis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

C17H12ClF3N2O4 — CID 51394297

IUPACcis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H12ClF3N2O4/c18-13-5-8(17(19,20)21)7-22-15(13)27-10-3-1-9(2-4-10)23-14(24)11-6-12(11)16(25)26/h1-5,7,11-12H,6H2,(H,23,24)(H,25,26)/t11-,12+/m1/s1
InChIKeyKFLCZDSXISGZQI-NEPJUHHUSA-N
MW400.74 g/mol
LogP4.21
Rot. Bonds5

About cis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 51394297) has the molecular formula C17H12ClF3N2O4 and a molecular weight of 400.74 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID51394297
Molecular FormulaC17H12ClF3N2O4
Molecular Weight400.74 g/mol
Exact Mass400.04
IUPAC Namecis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)[C@H]1C[C@H]1C(=O)Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C17H12ClF3N2O4/c18-13-5-8(17(19,20)21)7-22-15(13)27-10-3-1-9(2-4-10)23-14(24)11-6-12(11)16(25)26/h1-5,7,11-12H,6H2,(H,23,24)(H,25,26)/t11-,12+/m1/s1
InChIKeyKFLCZDSXISGZQI-NEPJUHHUSA-N
XLogP4.21
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.74
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 51394297) is cis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is O=C(O)[C@H]1C[C@H]1C(=O)Nc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of cis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is KFLCZDSXISGZQI-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H12ClF3N2O4/c18-13-5-8(17(19,20)21)7-22-15(13)27-10-3-1-9(2-4-10)23-14(24)11-6-12(11)16(25)26/h1-5,7,11-12H,6H2,(H,23,24)(H,25,26)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 400.74 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51394297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).