1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C32H23ClF3N3O3 — CID 52915076

IUPAC1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1cccc(-c2cccc(C(F)(F)F)c2Cl)n1
InChIInChI=1S/C32H23ClF3N3O3/c1-18-28(38-26-7-3-6-25(37-26)23-4-2-5-24(27(23)33)32(34,35)36)29(42-39-18)21-10-8-19(9-11-21)20-12-14-22(15-13-20)31(16-17-31)30(40)41/h2-15H,16-17H2,1H3,(H,37,38)(H,40,41)
InChIKeyTZUFNXDUIILJQH-UHFFFAOYSA-N
MW590.00 g/mol
LogP8.91
Rot. Bonds7

About 1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 52915076) has the molecular formula C32H23ClF3N3O3 and a molecular weight of 590.00 g/mol. Its IUPAC name is 1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID52915076
Molecular FormulaC32H23ClF3N3O3
Molecular Weight590.00 g/mol
Exact Mass589.14
IUPAC Name1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1cccc(-c2cccc(C(F)(F)F)c2Cl)n1
InChIInChI=1S/C32H23ClF3N3O3/c1-18-28(38-26-7-3-6-25(37-26)23-4-2-5-24(27(23)33)32(34,35)36)29(42-39-18)21-10-8-19(9-11-21)20-12-14-22(15-13-20)31(16-17-31)30(40)41/h2-15H,16-17H2,1H3,(H,37,38)(H,40,41)
InChIKeyTZUFNXDUIILJQH-UHFFFAOYSA-N
XLogP8.91
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.00
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 52915076) is 1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1Nc1cccc(-c2cccc(C(F)(F)F)c2Cl)n1.
What is the InChIKey of 1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is TZUFNXDUIILJQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClF3N3O3/c1-18-28(38-26-7-3-6-25(37-26)23-4-2-5-24(27(23)33)32(34,35)36)29(42-39-18)21-10-8-19(9-11-21)20-12-14-22(15-13-20)31(16-17-31)30(40)41/h2-15H,16-17H2,1H3,(H,37,38)(H,40,41).
What are the key properties of 1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 590.00 g/mol, XLogP of 8.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[[6-[2-chloro-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 52915076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).