N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide

C22H20Cl2F6N2O2 — CID 87158458

IUPACN-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2O)cc1C(F)(F)F
InChIInChI=1S/C22H20Cl2F6N2O2/c1-2-18(33)31-11-12-3-4-16(10-17(12)21(25,26)27)32-6-5-20(19(32)34,22(28,29)30)13-7-14(23)9-15(24)8-13/h3-4,7-10,19,34H,2,5-6,11H2,1H3,(H,31,33)
InChIKeyAIJKIRNLHFDGOS-UHFFFAOYSA-N
MW529.31 g/mol
LogP6.07
Rot. Bonds5

About N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide

N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 87158458) has the molecular formula C22H20Cl2F6N2O2 and a molecular weight of 529.31 g/mol. Its IUPAC name is N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID87158458
Molecular FormulaC22H20Cl2F6N2O2
Molecular Weight529.31 g/mol
Exact Mass528.08
IUPAC NameN-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2O)cc1C(F)(F)F
InChIInChI=1S/C22H20Cl2F6N2O2/c1-2-18(33)31-11-12-3-4-16(10-17(12)21(25,26)27)32-6-5-20(19(32)34,22(28,29)30)13-7-14(23)9-15(24)8-13/h3-4,7-10,19,34H,2,5-6,11H2,1H3,(H,31,33)
InChIKeyAIJKIRNLHFDGOS-UHFFFAOYSA-N
XLogP6.07
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.31
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide (CID 87158458) is N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide is CCC(=O)NCc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2O)cc1C(F)(F)F.
What is the InChIKey of N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is AIJKIRNLHFDGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F6N2O2/c1-2-18(33)31-11-12-3-4-16(10-17(12)21(25,26)27)32-6-5-20(19(32)34,22(28,29)30)13-7-14(23)9-15(24)8-13/h3-4,7-10,19,34H,2,5-6,11H2,1H3,(H,31,33).
What are the key properties of N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?
N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 529.31 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(3,5-dichlorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 87158458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).