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

C21H19BrCl3F3N2O2 — CID 87158614

IUPACN-[[2-bromo-4-[2-hydroxy-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2O)cc1Br
InChIInChI=1S/C21H19BrCl3F3N2O2/c1-2-17(31)29-10-11-3-4-13(9-14(11)22)30-6-5-20(19(30)32,21(26,27)28)12-7-15(23)18(25)16(24)8-12/h3-4,7-9,19,32H,2,5-6,10H2,1H3,(H,29,31)
InChIKeyHLPXOPRDVUEPFR-UHFFFAOYSA-N
MW574.65 g/mol
LogP6.46
Rot. Bonds5

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

N-[[2-bromo-4-[2-hydroxy-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide (PubChem CID 87158614) has the molecular formula C21H19BrCl3F3N2O2 and a molecular weight of 574.65 g/mol. Its IUPAC name is N-[[2-bromo-4-[2-hydroxy-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[2-bromo-4-[2-hydroxy-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide
PubChem CID87158614
Molecular FormulaC21H19BrCl3F3N2O2
Molecular Weight574.65 g/mol
Exact Mass571.96
IUPAC NameN-[[2-bromo-4-[2-hydroxy-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2O)cc1Br
InChIInChI=1S/C21H19BrCl3F3N2O2/c1-2-17(31)29-10-11-3-4-13(9-14(11)22)30-6-5-20(19(30)32,21(26,27)28)12-7-15(23)18(25)16(24)8-12/h3-4,7-9,19,32H,2,5-6,10H2,1H3,(H,29,31)
InChIKeyHLPXOPRDVUEPFR-UHFFFAOYSA-N
XLogP6.46
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.65
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[2-hydroxy-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide?
The IUPAC name of N-[[2-bromo-4-[2-hydroxy-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide (CID 87158614) is N-[[2-bromo-4-[2-hydroxy-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[2-bromo-4-[2-hydroxy-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[2-bromo-4-[2-hydroxy-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide is CCC(=O)NCc1ccc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2O)cc1Br.
What is the InChIKey of N-[[2-bromo-4-[2-hydroxy-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide?
The InChIKey is HLPXOPRDVUEPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrCl3F3N2O2/c1-2-17(31)29-10-11-3-4-13(9-14(11)22)30-6-5-20(19(30)32,21(26,27)28)12-7-15(23)18(25)16(24)8-12/h3-4,7-9,19,32H,2,5-6,10H2,1H3,(H,29,31).
What are the key properties of N-[[2-bromo-4-[2-hydroxy-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide?
N-[[2-bromo-4-[2-hydroxy-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide has a molecular weight of 574.65 g/mol, XLogP of 6.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[2-hydroxy-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 87158614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).