[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate

C22H15ClF9NO2 — CID 87167383

IUPAC[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C22H15ClF9NO2/c1-11(34)35-9-13-3-2-12(4-17(13)23)18-8-19(10-33-18,22(30,31)32)14-5-15(20(24,25)26)7-16(6-14)21(27,28)29/h2-7H,8-10H2,1H3
InChIKeyKVPRRAUFAABDGN-UHFFFAOYSA-N
MW531.80 g/mol
LogP7.13
Rot. Bonds4

About [4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate

[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate (PubChem CID 87167383) has the molecular formula C22H15ClF9NO2 and a molecular weight of 531.80 g/mol. Its IUPAC name is [4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate.

Molecular Properties

Compound Name[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate
PubChem CID87167383
Molecular FormulaC22H15ClF9NO2
Molecular Weight531.80 g/mol
Exact Mass531.06
IUPAC Name[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate
SMILESCC(=O)OCc1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C22H15ClF9NO2/c1-11(34)35-9-13-3-2-12(4-17(13)23)18-8-19(10-33-18,22(30,31)32)14-5-15(20(24,25)26)7-16(6-14)21(27,28)29/h2-7H,8-10H2,1H3
InChIKeyKVPRRAUFAABDGN-UHFFFAOYSA-N
XLogP7.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.80
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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-chlorophenyl]methyl acetate?
The IUPAC name of [4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate (CID 87167383) is [4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate.
What is the SMILES notation for [4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate?
The canonical SMILES for [4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate is CC(=O)OCc1ccc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of [4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate?
The InChIKey is KVPRRAUFAABDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF9NO2/c1-11(34)35-9-13-3-2-12(4-17(13)23)18-8-19(10-33-18,22(30,31)32)14-5-15(20(24,25)26)7-16(6-14)21(27,28)29/h2-7H,8-10H2,1H3.
What are the key properties of [4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate?
[4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-chlorophenyl]methyl acetate has a molecular weight of 531.80 g/mol, XLogP of 7.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 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-chlorophenyl]methyl acetate is sourced from PubChem (CID 87167383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).