1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid

C16H14ClF3N2O2 — CID 151432200

IUPAC1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C2(c3nccc(C(F)(F)F)c3Cl)C=CC=CC2)C1
InChIInChI=1S/C16H14ClF3N2O2/c17-12-11(16(18,19)20)4-7-21-13(12)15(5-2-1-3-6-15)22-8-10(9-22)14(23)24/h1-5,7,10H,6,8-9H2,(H,23,24)
InChIKeyPCSYGBJRMOPPRU-UHFFFAOYSA-N
MW358.75 g/mol
LogP3.48
Rot. Bonds3

About 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid

1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid (PubChem CID 151432200) has the molecular formula C16H14ClF3N2O2 and a molecular weight of 358.75 g/mol. Its IUPAC name is 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid
PubChem CID151432200
Molecular FormulaC16H14ClF3N2O2
Molecular Weight358.75 g/mol
Exact Mass358.07
IUPAC Name1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(C2(c3nccc(C(F)(F)F)c3Cl)C=CC=CC2)C1
InChIInChI=1S/C16H14ClF3N2O2/c17-12-11(16(18,19)20)4-7-21-13(12)15(5-2-1-3-6-15)22-8-10(9-22)14(23)24/h1-5,7,10H,6,8-9H2,(H,23,24)
InChIKeyPCSYGBJRMOPPRU-UHFFFAOYSA-N
XLogP3.48
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.75
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid (CID 151432200) is 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid is O=C(O)C1CN(C2(c3nccc(C(F)(F)F)c3Cl)C=CC=CC2)C1.
What is the InChIKey of 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid?
The InChIKey is PCSYGBJRMOPPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2/c17-12-11(16(18,19)20)4-7-21-13(12)15(5-2-1-3-6-15)22-8-10(9-22)14(23)24/h1-5,7,10H,6,8-9H2,(H,23,24).
What are the key properties of 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid?
1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid has a molecular weight of 358.75 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-chloro-4-(trifluoromethyl)-2-pyridinyl]cyclohexa-2,4-dien-1-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 151432200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).