N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide

C22H16Cl2F7NO — CID 89308711

IUPACN-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NC1CCc2cc(/C=C/C(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C22H16Cl2F7NO/c23-16-8-13(9-17(24)20(16)25)15(22(29,30)31)5-2-11-1-4-14-12(7-11)3-6-18(14)32-19(33)10-21(26,27)28/h1-2,4-5,7-9,15,18H,3,6,10H2,(H,32,33)/b5-2+
InChIKeyPUSNRMJXNXAGNO-GORDUTHDSA-N
MW514.27 g/mol
LogP7.55
Rot. Bonds5

About N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide

N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide (PubChem CID 89308711) has the molecular formula C22H16Cl2F7NO and a molecular weight of 514.27 g/mol. Its IUPAC name is N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide
PubChem CID89308711
Molecular FormulaC22H16Cl2F7NO
Molecular Weight514.27 g/mol
Exact Mass513.05
IUPAC NameN-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide
SMILESO=C(CC(F)(F)F)NC1CCc2cc(/C=C/C(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc21
InChIInChI=1S/C22H16Cl2F7NO/c23-16-8-13(9-17(24)20(16)25)15(22(29,30)31)5-2-11-1-4-14-12(7-11)3-6-18(14)32-19(33)10-21(26,27)28/h1-2,4-5,7-9,15,18H,3,6,10H2,(H,32,33)/b5-2+
InChIKeyPUSNRMJXNXAGNO-GORDUTHDSA-N
XLogP7.55
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.27
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
CID 72702877
trans-(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(6-chloro-2,3-dihydro-1H-inden-1-yl)amino]-1-propan-2-ylcyclopentane-1-carboxamide
CID 72703067
N-[4-(3,5-dichlorophenyl)-2,3-dihydro-1H-inden-2-yl]-4-fluorobenzamide
CID 21920935
N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]butanamide
CID 58200066
N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]-3,3-dimethylbutanamide
CID 58200110
N-[5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2,3-dihydro-1H-inden-1-yl]acetamide
CID 58200163
N-[5-[(2-ethyl-4-methylphenyl)methyl]-2,3-dihydro-1H-inden-1-yl]-2,2,2-trifluoroacetamide
CID 58929245
N-[5-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enoyl]-2,3-dihydro-1H-inden-1-yl]propanamide
CID 67458917
N-[3-(3-chloro-4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide
CID 70521135
N-[[4-[3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-enyl]phenyl]methyl]acetamide
CID 71144711
(E)-5-(3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-en-1-yl)-N-(3,3,3-trifluoropropyl)-2,3-dihydro-1H-inden-1-amine
CID 86675154
(E)-N-(4-(3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl)benzyl)acetamide
CID 86675197

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide (CID 89308711) is N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide is O=C(CC(F)(F)F)NC1CCc2cc(/C=C/C(c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc21.
What is the InChIKey of N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide?
The InChIKey is PUSNRMJXNXAGNO-GORDUTHDSA-N. The full InChI is InChI=1S/C22H16Cl2F7NO/c23-16-8-13(9-17(24)20(16)25)15(22(29,30)31)5-2-11-1-4-14-12(7-11)3-6-18(14)32-19(33)10-21(26,27)28/h1-2,4-5,7-9,15,18H,3,6,10H2,(H,32,33)/b5-2+.
What are the key properties of N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide?
N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide has a molecular weight of 514.27 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluorobut-1-enyl]-2,3-dihydro-1H-inden-1-yl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 89308711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).