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

C22H19Cl3F6N2O — CID 87158235

IUPACN-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C22H19Cl3F6N2O/c1-2-18(34)32-10-12-3-4-14(9-15(12)21(26,27)28)33-6-5-20(11-33,22(29,30)31)13-7-16(23)19(25)17(24)8-13/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,32,34)
InChIKeyBTCUHYQQWKOUOE-UHFFFAOYSA-N
MW547.75 g/mol
LogP7.40
Rot. Bonds5

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

N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 87158235) has the molecular formula C22H19Cl3F6N2O and a molecular weight of 547.75 g/mol. Its IUPAC name is N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID87158235
Molecular FormulaC22H19Cl3F6N2O
Molecular Weight547.75 g/mol
Exact Mass546.05
IUPAC NameN-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C22H19Cl3F6N2O/c1-2-18(34)32-10-12-3-4-14(9-15(12)21(26,27)28)33-6-5-20(11-33,22(29,30)31)13-7-16(23)19(25)17(24)8-13/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,32,34)
InChIKeyBTCUHYQQWKOUOE-UHFFFAOYSA-N
XLogP7.40
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.75
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide (CID 87158235) is N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide is CCC(=O)NCc1ccc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F.
What is the InChIKey of N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is BTCUHYQQWKOUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3F6N2O/c1-2-18(34)32-10-12-3-4-14(9-15(12)21(26,27)28)33-6-5-20(11-33,22(29,30)31)13-7-16(23)19(25)17(24)8-13/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,32,34).
What are the key properties of N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide?
N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 547.75 g/mol, XLogP of 7.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 87158235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).