N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide

C25H23F9N2O — CID 45377922

IUPACN-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESCCC(=O)NC1CCc2cc(N3CCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C25H23F9N2O/c1-2-21(37)35-20-6-3-14-9-18(4-5-19(14)20)36-8-7-22(13-36,25(32,33)34)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h4-5,9-12,20H,2-3,6-8,13H2,1H3,(H,35,37)
InChIKeyLFEAZITVQWEUDI-UHFFFAOYSA-N
MW538.45 g/mol
LogP6.95
Rot. Bonds4

About N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide

N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide (PubChem CID 45377922) has the molecular formula C25H23F9N2O and a molecular weight of 538.45 g/mol. Its IUPAC name is N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide.

Molecular Properties

Compound NameN-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide
PubChem CID45377922
Molecular FormulaC25H23F9N2O
Molecular Weight538.45 g/mol
Exact Mass538.17
IUPAC NameN-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide
SMILESCCC(=O)NC1CCc2cc(N3CCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(F)(F)F)C3)ccc21
InChIInChI=1S/C25H23F9N2O/c1-2-21(37)35-20-6-3-14-9-18(4-5-19(14)20)36-8-7-22(13-36,25(32,33)34)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h4-5,9-12,20H,2-3,6-8,13H2,1H3,(H,35,37)
InChIKeyLFEAZITVQWEUDI-UHFFFAOYSA-N
XLogP6.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 56.95
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-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The IUPAC name of N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide (CID 45377922) is N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide.
What is the SMILES notation for N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The canonical SMILES for N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide is CCC(=O)NC1CCc2cc(N3CCC(c4cc(C(F)(F)F)cc(C(F)(F)F)c4)(C(F)(F)F)C3)ccc21.
What is the InChIKey of N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide?
The InChIKey is LFEAZITVQWEUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F9N2O/c1-2-21(37)35-20-6-3-14-9-18(4-5-19(14)20)36-8-7-22(13-36,25(32,33)34)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h4-5,9-12,20H,2-3,6-8,13H2,1H3,(H,35,37).
What are the key properties of N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide?
N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide has a molecular weight of 538.45 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2,3-dihydro-1H-inden-1-yl]propanamide is sourced from PubChem (CID 45377922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).