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

C22H23Cl2F3N2O — CID 53261995

IUPACN-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]propanamide
SMILESCCC(=O)NC(C)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C22H23Cl2F3N2O/c1-3-20(30)28-14(2)15-4-6-19(7-5-15)29-9-8-21(13-29,22(25,26)27)16-10-17(23)12-18(24)11-16/h4-7,10-12,14H,3,8-9,13H2,1-2H3,(H,28,30)
InChIKeyJDLNJUCACIFVMW-UHFFFAOYSA-N
MW459.34 g/mol
LogP6.29
Rot. Bonds5

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

N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]propanamide (PubChem CID 53261995) has the molecular formula C22H23Cl2F3N2O and a molecular weight of 459.34 g/mol. Its IUPAC name is N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]propanamide.

Molecular Properties

Compound NameN-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]propanamide
PubChem CID53261995
Molecular FormulaC22H23Cl2F3N2O
Molecular Weight459.34 g/mol
Exact Mass458.11
IUPAC NameN-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]propanamide
SMILESCCC(=O)NC(C)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C22H23Cl2F3N2O/c1-3-20(30)28-14(2)15-4-6-19(7-5-15)29-9-8-21(13-29,22(25,26)27)16-10-17(23)12-18(24)11-16/h4-7,10-12,14H,3,8-9,13H2,1-2H3,(H,28,30)
InChIKeyJDLNJUCACIFVMW-UHFFFAOYSA-N
XLogP6.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.34
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]propanamide?
The IUPAC name of N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]propanamide (CID 53261995) is N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]propanamide.
What is the SMILES notation for N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]propanamide?
The canonical SMILES for N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]propanamide is CCC(=O)NC(C)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]propanamide?
The InChIKey is JDLNJUCACIFVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F3N2O/c1-3-20(30)28-14(2)15-4-6-19(7-5-15)29-9-8-21(13-29,22(25,26)27)16-10-17(23)12-18(24)11-16/h4-7,10-12,14H,3,8-9,13H2,1-2H3,(H,28,30).
What are the key properties of N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]propanamide?
N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]propanamide has a molecular weight of 459.34 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]propanamide is sourced from PubChem (CID 53261995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).