cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid

C16H18F3NO4 — CID 155955537

IUPACcis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCC(C)Oc1ccc(NC(=O)[C@@H]2CC[C@@H]2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C16H18F3NO4/c1-8(2)24-13-6-3-9(7-12(13)16(17,18)19)20-14(21)10-4-5-11(10)15(22)23/h3,6-8,10-11H,4-5H2,1-2H3,(H,20,21)(H,22,23)/t10-,11+/m1/s1
InChIKeyVZIMIBGXGOFUKF-MNOVXSKESA-N
MW345.32 g/mol
LogP3.54
Rot. Bonds5

About cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid

cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 155955537) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID155955537
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Namecis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCC(C)Oc1ccc(NC(=O)[C@@H]2CC[C@@H]2C(=O)O)cc1C(F)(F)F
InChIInChI=1S/C16H18F3NO4/c1-8(2)24-13-6-3-9(7-12(13)16(17,18)19)20-14(21)10-4-5-11(10)15(22)23/h3,6-8,10-11H,4-5H2,1-2H3,(H,20,21)(H,22,23)/t10-,11+/m1/s1
InChIKeyVZIMIBGXGOFUKF-MNOVXSKESA-N
XLogP3.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid (CID 155955537) is cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is CC(C)Oc1ccc(NC(=O)[C@@H]2CC[C@@H]2C(=O)O)cc1C(F)(F)F.
What is the InChIKey of cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is VZIMIBGXGOFUKF-MNOVXSKESA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-8(2)24-13-6-3-9(7-12(13)16(17,18)19)20-14(21)10-4-5-11(10)15(22)23/h3,6-8,10-11H,4-5H2,1-2H3,(H,20,21)(H,22,23)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid?
cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 155955537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).