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

C23H23Cl2F3N2O — CID 53247697

IUPACN-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide
SMILESCC(NC(=O)C1CC1)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C23H23Cl2F3N2O/c1-14(29-21(31)16-2-3-16)15-4-6-20(7-5-15)30-9-8-22(13-30,23(26,27)28)17-10-18(24)12-19(25)11-17/h4-7,10-12,14,16H,2-3,8-9,13H2,1H3,(H,29,31)
InChIKeyRQRRJWCFJJAJFS-UHFFFAOYSA-N
MW471.35 g/mol
LogP6.29
Rot. Bonds5

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

N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide (PubChem CID 53247697) has the molecular formula C23H23Cl2F3N2O and a molecular weight of 471.35 g/mol. Its IUPAC name is N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide
PubChem CID53247697
Molecular FormulaC23H23Cl2F3N2O
Molecular Weight471.35 g/mol
Exact Mass470.11
IUPAC NameN-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide
SMILESCC(NC(=O)C1CC1)c1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C23H23Cl2F3N2O/c1-14(29-21(31)16-2-3-16)15-4-6-20(7-5-15)30-9-8-22(13-30,23(26,27)28)17-10-18(24)12-19(25)11-17/h4-7,10-12,14,16H,2-3,8-9,13H2,1H3,(H,29,31)
InChIKeyRQRRJWCFJJAJFS-UHFFFAOYSA-N
XLogP6.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.35
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]cyclopropanecarboxamide?
The IUPAC name of N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide (CID 53247697) is N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide is CC(NC(=O)C1CC1)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]cyclopropanecarboxamide?
The InChIKey is RQRRJWCFJJAJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2F3N2O/c1-14(29-21(31)16-2-3-16)15-4-6-20(7-5-15)30-9-8-22(13-30,23(26,27)28)17-10-18(24)12-19(25)11-17/h4-7,10-12,14,16H,2-3,8-9,13H2,1H3,(H,29,31).
What are the key properties of N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide?
N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide has a molecular weight of 471.35 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]cyclopropanecarboxamide is sourced from PubChem (CID 53247697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).