4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide

C23H21Cl2F3N2O2 — CID 71228799

IUPAC4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N[C@@H]1CCOC1
InChIInChI=1S/C23H21Cl2F3N2O2/c1-13-6-14(2-3-19(13)21(31)30-18-4-5-32-11-18)20-10-22(12-29-20,23(26,27)28)15-7-16(24)9-17(25)8-15/h2-3,6-9,18H,4-5,10-12H2,1H3,(H,30,31)/t18-,22?/m1/s1
InChIKeyJGNAPPMIOWEUTD-ZZWBGTBQSA-N
MW485.33 g/mol
LogP5.51
Rot. Bonds4

About 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide

4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide (PubChem CID 71228799) has the molecular formula C23H21Cl2F3N2O2 and a molecular weight of 485.33 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide
PubChem CID71228799
Molecular FormulaC23H21Cl2F3N2O2
Molecular Weight485.33 g/mol
Exact Mass484.09
IUPAC Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide
SMILESCc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N[C@@H]1CCOC1
InChIInChI=1S/C23H21Cl2F3N2O2/c1-13-6-14(2-3-19(13)21(31)30-18-4-5-32-11-18)20-10-22(12-29-20,23(26,27)28)15-7-16(24)9-17(25)8-15/h2-3,6-9,18H,4-5,10-12H2,1H3,(H,30,31)/t18-,22?/m1/s1
InChIKeyJGNAPPMIOWEUTD-ZZWBGTBQSA-N
XLogP5.51
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.33
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide (CID 71228799) is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide is Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)N[C@@H]1CCOC1.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide?
The InChIKey is JGNAPPMIOWEUTD-ZZWBGTBQSA-N. The full InChI is InChI=1S/C23H21Cl2F3N2O2/c1-13-6-14(2-3-19(13)21(31)30-18-4-5-32-11-18)20-10-22(12-29-20,23(26,27)28)15-7-16(24)9-17(25)8-15/h2-3,6-9,18H,4-5,10-12H2,1H3,(H,30,31)/t18-,22?/m1/s1.
What are the key properties of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide?
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide has a molecular weight of 485.33 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-methyl-N-[(3R)-oxolan-3-yl]benzamide is sourced from PubChem (CID 71228799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).