(1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid

C22H18ClF6NO3 — CID 173405862

IUPAC(1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=C(Cl)C(F)(F)F)[C@@]1(C(=O)O)[C@@H](c1cccc(Oc2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C22H18ClF6NO3/c1-19(2)14(11-15(23)21(24,25)26)20(19,18(31)32)17(22(27,28)29)13-9-6-10-16(30-13)33-12-7-4-3-5-8-12/h3-11,14,17H,1-2H3,(H,31,32)/t14?,17-,20+/m1/s1
InChIKeyTZUPJRPFILVSAE-SBCCGAISSA-N
MW493.83 g/mol
LogP6.93
Rot. Bonds6

About (1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid

(1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid (PubChem CID 173405862) has the molecular formula C22H18ClF6NO3 and a molecular weight of 493.83 g/mol. Its IUPAC name is (1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid
PubChem CID173405862
Molecular FormulaC22H18ClF6NO3
Molecular Weight493.83 g/mol
Exact Mass493.09
IUPAC Name(1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)C(C=C(Cl)C(F)(F)F)[C@@]1(C(=O)O)[C@@H](c1cccc(Oc2ccccc2)n1)C(F)(F)F
InChIInChI=1S/C22H18ClF6NO3/c1-19(2)14(11-15(23)21(24,25)26)20(19,18(31)32)17(22(27,28)29)13-9-6-10-16(30-13)33-12-7-4-3-5-8-12/h3-11,14,17H,1-2H3,(H,31,32)/t14?,17-,20+/m1/s1
InChIKeyTZUPJRPFILVSAE-SBCCGAISSA-N
XLogP6.93
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.83
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid (CID 173405862) is (1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid is CC1(C)C(C=C(Cl)C(F)(F)F)[C@@]1(C(=O)O)[C@@H](c1cccc(Oc2ccccc2)n1)C(F)(F)F.
What is the InChIKey of (1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid?
The InChIKey is TZUPJRPFILVSAE-SBCCGAISSA-N. The full InChI is InChI=1S/C22H18ClF6NO3/c1-19(2)14(11-15(23)21(24,25)26)20(19,18(31)32)17(22(27,28)29)13-9-6-10-16(30-13)33-12-7-4-3-5-8-12/h3-11,14,17H,1-2H3,(H,31,32)/t14?,17-,20+/m1/s1.
What are the key properties of (1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid?
(1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid has a molecular weight of 493.83 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethyl-1-[(1S)-2,2,2-trifluoro-1-(6-phenoxy-2-pyridinyl)ethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 173405862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).