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

C21H19Cl4F3N2O — CID 87158378

IUPACN-[[2-chloro-4-[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)C2)cc1Cl
InChIInChI=1S/C21H19Cl4F3N2O/c1-2-18(31)29-10-12-3-4-14(9-15(12)22)30-6-5-20(11-30,21(26,27)28)13-7-16(23)19(25)17(24)8-13/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,29,31)
InChIKeyNLJCTTXKIGJCHM-UHFFFAOYSA-N
MW514.20 g/mol
LogP7.04
Rot. Bonds5

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

N-[[2-chloro-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide (PubChem CID 87158378) has the molecular formula C21H19Cl4F3N2O and a molecular weight of 514.20 g/mol. Its IUPAC name is N-[[2-chloro-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide
PubChem CID87158378
Molecular FormulaC21H19Cl4F3N2O
Molecular Weight514.20 g/mol
Exact Mass512.02
IUPAC NameN-[[2-chloro-4-[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)C2)cc1Cl
InChIInChI=1S/C21H19Cl4F3N2O/c1-2-18(31)29-10-12-3-4-14(9-15(12)22)30-6-5-20(11-30,21(26,27)28)13-7-16(23)19(25)17(24)8-13/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,29,31)
InChIKeyNLJCTTXKIGJCHM-UHFFFAOYSA-N
XLogP7.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.20
LogP ≤ 57.04
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-[[2-chloro-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide?
The IUPAC name of N-[[2-chloro-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide (CID 87158378) is N-[[2-chloro-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[2-chloro-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[2-chloro-4-[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)C2)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide?
The InChIKey is NLJCTTXKIGJCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl4F3N2O/c1-2-18(31)29-10-12-3-4-14(9-15(12)22)30-6-5-20(11-30,21(26,27)28)13-7-16(23)19(25)17(24)8-13/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,29,31).
What are the key properties of N-[[2-chloro-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide?
N-[[2-chloro-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide has a molecular weight of 514.20 g/mol, XLogP of 7.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 87158378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).