4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid

C21H14F9NO2 — CID 87091019

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)O
InChIInChI=1S/C21H14F9NO2/c1-10-4-11(2-3-15(10)17(32)33)16-8-18(9-31-16,21(28,29)30)12-5-13(19(22,23)24)7-14(6-12)20(25,26)27/h2-7H,8-9H2,1H3,(H,32,33)
InChIKeyKCEAPRKUQMYBFR-UHFFFAOYSA-N
MW483.33 g/mol
LogP6.42
Rot. Bonds3

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid

4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid (PubChem CID 87091019) has the molecular formula C21H14F9NO2 and a molecular weight of 483.33 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid
PubChem CID87091019
Molecular FormulaC21H14F9NO2
Molecular Weight483.33 g/mol
Exact Mass483.09
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid
SMILESCc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)O
InChIInChI=1S/C21H14F9NO2/c1-10-4-11(2-3-15(10)17(32)33)16-8-18(9-31-16,21(28,29)30)12-5-13(19(22,23)24)7-14(6-12)20(25,26)27/h2-7H,8-9H2,1H3,(H,32,33)
InChIKeyKCEAPRKUQMYBFR-UHFFFAOYSA-N
XLogP6.42
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.33
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid (CID 87091019) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid is Cc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1C(=O)O.
What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
The InChIKey is KCEAPRKUQMYBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F9NO2/c1-10-4-11(2-3-15(10)17(32)33)16-8-18(9-31-16,21(28,29)30)12-5-13(19(22,23)24)7-14(6-12)20(25,26)27/h2-7H,8-9H2,1H3,(H,32,33).
What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid?
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid has a molecular weight of 483.33 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzoic acid is sourced from PubChem (CID 87091019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).