N-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide

C21H20Cl3F3N2O — CID 87158582

IUPACN-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H20Cl3F3N2O/c1-12(28-13(2)30)14-3-5-16(6-4-14)29-8-7-20(11-29,21(25,26)27)15-9-17(22)19(24)18(23)10-15/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,28,30)
InChIKeyGNEJKIVAQZAVCW-UHFFFAOYSA-N
MW479.76 g/mol
LogP6.55
Rot. Bonds4

About N-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide

N-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide (PubChem CID 87158582) has the molecular formula C21H20Cl3F3N2O and a molecular weight of 479.76 g/mol. Its IUPAC name is N-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide
PubChem CID87158582
Molecular FormulaC21H20Cl3F3N2O
Molecular Weight479.76 g/mol
Exact Mass478.06
IUPAC NameN-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide
SMILESCC(=O)NC(C)c1ccc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C21H20Cl3F3N2O/c1-12(28-13(2)30)14-3-5-16(6-4-14)29-8-7-20(11-29,21(25,26)27)15-9-17(22)19(24)18(23)10-15/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,28,30)
InChIKeyGNEJKIVAQZAVCW-UHFFFAOYSA-N
XLogP6.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.76
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide?
The IUPAC name of N-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide (CID 87158582) is N-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide?
The canonical SMILES for N-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide is CC(=O)NC(C)c1ccc(N2CCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide?
The InChIKey is GNEJKIVAQZAVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3F3N2O/c1-12(28-13(2)30)14-3-5-16(6-4-14)29-8-7-20(11-29,21(25,26)27)15-9-17(22)19(24)18(23)10-15/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,28,30).
What are the key properties of N-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide?
N-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide has a molecular weight of 479.76 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 87158582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).