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

C22H18Cl2F8N2O2 — CID 87158425

IUPACN-[[4-[3-(3,5-dichloro-2,4-difluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(N2CCC(c3cc(Cl)c(F)c(Cl)c3F)(C(F)(F)F)C2O)cc1C(F)(F)F
InChIInChI=1S/C22H18Cl2F8N2O2/c1-2-15(35)33-9-10-3-4-11(7-12(10)21(27,28)29)34-6-5-20(19(34)36,22(30,31)32)13-8-14(23)18(26)16(24)17(13)25/h3-4,7-8,19,36H,2,5-6,9H2,1H3,(H,33,35)
InChIKeyZVYKNDFNRFVFOU-UHFFFAOYSA-N
MW565.29 g/mol
LogP6.35
Rot. Bonds5

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

N-[[4-[3-(3,5-dichloro-2,4-difluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 87158425) has the molecular formula C22H18Cl2F8N2O2 and a molecular weight of 565.29 g/mol. Its IUPAC name is N-[[4-[3-(3,5-dichloro-2,4-difluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-[3-(3,5-dichloro-2,4-difluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID87158425
Molecular FormulaC22H18Cl2F8N2O2
Molecular Weight565.29 g/mol
Exact Mass564.06
IUPAC NameN-[[4-[3-(3,5-dichloro-2,4-difluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(N2CCC(c3cc(Cl)c(F)c(Cl)c3F)(C(F)(F)F)C2O)cc1C(F)(F)F
InChIInChI=1S/C22H18Cl2F8N2O2/c1-2-15(35)33-9-10-3-4-11(7-12(10)21(27,28)29)34-6-5-20(19(34)36,22(30,31)32)13-8-14(23)18(26)16(24)17(13)25/h3-4,7-8,19,36H,2,5-6,9H2,1H3,(H,33,35)
InChIKeyZVYKNDFNRFVFOU-UHFFFAOYSA-N
XLogP6.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.29
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(3,5-dichloro-2,4-difluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of N-[[4-[3-(3,5-dichloro-2,4-difluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide (CID 87158425) is N-[[4-[3-(3,5-dichloro-2,4-difluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for N-[[4-[3-(3,5-dichloro-2,4-difluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for N-[[4-[3-(3,5-dichloro-2,4-difluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide is CCC(=O)NCc1ccc(N2CCC(c3cc(Cl)c(F)c(Cl)c3F)(C(F)(F)F)C2O)cc1C(F)(F)F.
What is the InChIKey of N-[[4-[3-(3,5-dichloro-2,4-difluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is ZVYKNDFNRFVFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F8N2O2/c1-2-15(35)33-9-10-3-4-11(7-12(10)21(27,28)29)34-6-5-20(19(34)36,22(30,31)32)13-8-14(23)18(26)16(24)17(13)25/h3-4,7-8,19,36H,2,5-6,9H2,1H3,(H,33,35).
What are the key properties of N-[[4-[3-(3,5-dichloro-2,4-difluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?
N-[[4-[3-(3,5-dichloro-2,4-difluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 565.29 g/mol, XLogP of 6.35, 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-dichloro-2,4-difluorophenyl)-2-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 87158425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).