(1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C17H11ClF3NO3 — CID 24855187

IUPAC(1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2Cc3cc(Oc4ncc(C(F)(F)F)cc4Cl)ccc3[C@@H]21
InChIInChI=1S/C17H11ClF3NO3/c18-12-5-8(17(19,20)21)6-22-15(12)25-9-1-2-10-7(3-9)4-11-13(10)14(11)16(23)24/h1-3,5-6,11,13-14H,4H2,(H,23,24)/t11-,13+,14+/m1/s1
InChIKeyDHTKTNNAWUTEOF-XBFCOCLRSA-N
MW369.73 g/mol
LogP4.52
Rot. Bonds3

About (1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

(1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 24855187) has the molecular formula C17H11ClF3NO3 and a molecular weight of 369.73 g/mol. Its IUPAC name is (1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID24855187
Molecular FormulaC17H11ClF3NO3
Molecular Weight369.73 g/mol
Exact Mass369.04
IUPAC Name(1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESO=C(O)[C@H]1[C@@H]2Cc3cc(Oc4ncc(C(F)(F)F)cc4Cl)ccc3[C@@H]21
InChIInChI=1S/C17H11ClF3NO3/c18-12-5-8(17(19,20)21)6-22-15(12)25-9-1-2-10-7(3-9)4-11-13(10)14(11)16(23)24/h1-3,5-6,11,13-14H,4H2,(H,23,24)/t11-,13+,14+/m1/s1
InChIKeyDHTKTNNAWUTEOF-XBFCOCLRSA-N
XLogP4.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of (1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 24855187) is (1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is O=C(O)[C@H]1[C@@H]2Cc3cc(Oc4ncc(C(F)(F)F)cc4Cl)ccc3[C@@H]21.
What is the InChIKey of (1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is DHTKTNNAWUTEOF-XBFCOCLRSA-N. The full InChI is InChI=1S/C17H11ClF3NO3/c18-12-5-8(17(19,20)21)6-22-15(12)25-9-1-2-10-7(3-9)4-11-13(10)14(11)16(23)24/h1-3,5-6,11,13-14H,4H2,(H,23,24)/t11-,13+,14+/m1/s1.
What are the key properties of (1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
(1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 369.73 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6aR)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 24855187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).