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

C32H24F3N3O3 — CID 51348896

IUPAC1-[4-[4-[3-methyl-4-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-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)c2)n1
InChIInChI=1S/C32H24F3N3O3/c1-19-28(37-27-7-3-6-26(36-27)23-4-2-5-25(18-23)32(33,34)35)29(41-38-19)22-10-8-20(9-11-22)21-12-14-24(15-13-21)31(16-17-31)30(39)40/h2-15,18H,16-17H2,1H3,(H,36,37)(H,39,40)
InChIKeyODJXLFBFOBUCRM-UHFFFAOYSA-N
MW555.56 g/mol
LogP8.26
Rot. Bonds7

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

1-[4-[4-[3-methyl-4-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 51348896) has the molecular formula C32H24F3N3O3 and a molecular weight of 555.56 g/mol. Its IUPAC name is 1-[4-[4-[3-methyl-4-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[4-[3-methyl-4-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID51348896
Molecular FormulaC32H24F3N3O3
Molecular Weight555.56 g/mol
Exact Mass555.18
IUPAC Name1-[4-[4-[3-methyl-4-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-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)c2)n1
InChIInChI=1S/C32H24F3N3O3/c1-19-28(37-27-7-3-6-26(36-27)23-4-2-5-25(18-23)32(33,34)35)29(41-38-19)22-10-8-20(9-11-22)21-12-14-24(15-13-21)31(16-17-31)30(39)40/h2-15,18H,16-17H2,1H3,(H,36,37)(H,39,40)
InChIKeyODJXLFBFOBUCRM-UHFFFAOYSA-N
XLogP8.26
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-[3-Methyl-4-[[6-[2-(trifluoromethyl)phenyl]pyridin-2-yl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51347125
1-[4-[4-[3-Methyl-4-[[5-[4-(trifluoromethyl)phenyl]pyridin-3-yl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51347569
1-[4-[4-[4-[[6-[(2-Fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51349162
1-[4-[4-[4-[[6-[(3-Fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51349163
1-[4-[4-[4-[[6-[(4-Fluorophenyl)methyl]-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51349164
1-[4-[4-[4-[[6-(3-Fluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51349302
1-[4-[4-[4-[[6-(2-Fluorophenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 51349304
1-[4-[4-[4-[[5-(3-Fluorophenyl)-3-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 52915071
1-[4-[4-[3-Methyl-4-[3-[2-(trifluoromethyl)phenyl]anilino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 52915072
1-[4-[4-[4-[[2-(3-Fluorophenyl)-4-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 52915074
1-[4-[4-[4-[[6-[2-Chloro-3-(trifluoromethyl)phenyl]pyridin-2-yl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 52915076
1-[4-[4-[4-[[6-(3-Fluoro-2-methoxyphenyl)-2-pyridinyl]amino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 52915077

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[3-methyl-4-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[4-[3-methyl-4-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 51348896) is 1-[4-[4-[3-methyl-4-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[4-[3-methyl-4-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[4-[3-methyl-4-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-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)c2)n1.
What is the InChIKey of 1-[4-[4-[3-methyl-4-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is ODJXLFBFOBUCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N3O3/c1-19-28(37-27-7-3-6-26(36-27)23-4-2-5-25(18-23)32(33,34)35)29(41-38-19)22-10-8-20(9-11-22)21-12-14-24(15-13-21)31(16-17-31)30(39)40/h2-15,18H,16-17H2,1H3,(H,36,37)(H,39,40).
What are the key properties of 1-[4-[4-[3-methyl-4-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[4-[3-methyl-4-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 555.56 g/mol, XLogP of 8.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[3-methyl-4-[[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 51348896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).