N-[[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide

C22H17Cl3F3N3O — CID 87091722

IUPACN-[[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C#N
InChIInChI=1S/C22H17Cl3F3N3O/c1-2-19(32)30-10-13-4-3-12(5-14(13)9-29)18-8-21(11-31-18,22(26,27)28)15-6-16(23)20(25)17(24)7-15/h3-7H,2,8,10-11H2,1H3,(H,30,32)
InChIKeyFGUOKFVPRCECHC-UHFFFAOYSA-N
MW502.75 g/mol
LogP6.24
Rot. Bonds5

About N-[[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide

N-[[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide (PubChem CID 87091722) has the molecular formula C22H17Cl3F3N3O and a molecular weight of 502.75 g/mol. Its IUPAC name is N-[[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
PubChem CID87091722
Molecular FormulaC22H17Cl3F3N3O
Molecular Weight502.75 g/mol
Exact Mass501.04
IUPAC NameN-[[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C#N
InChIInChI=1S/C22H17Cl3F3N3O/c1-2-19(32)30-10-13-4-3-12(5-14(13)9-29)18-8-21(11-31-18,22(26,27)28)15-6-16(23)20(25)17(24)7-15/h3-7H,2,8,10-11H2,1H3,(H,30,32)
InChIKeyFGUOKFVPRCECHC-UHFFFAOYSA-N
XLogP6.24
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.75
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide?
The IUPAC name of N-[[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide (CID 87091722) is N-[[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide is CCC(=O)NCc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C#N.
What is the InChIKey of N-[[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide?
The InChIKey is FGUOKFVPRCECHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3F3N3O/c1-2-19(32)30-10-13-4-3-12(5-14(13)9-29)18-8-21(11-31-18,22(26,27)28)15-6-16(23)20(25)17(24)7-15/h3-7H,2,8,10-11H2,1H3,(H,30,32).
What are the key properties of N-[[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide?
N-[[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide has a molecular weight of 502.75 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cyano-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]phenyl]methyl]propanamide is sourced from PubChem (CID 87091722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).