N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide

C21H17ClF7NO — CID 134222221

IUPACN-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(C(/C=C/c2ccc(CNC(=O)CC(F)(F)F)cc2)C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C21H17ClF7NO/c1-12-8-15(9-17(22)19(12)23)16(21(27,28)29)7-6-13-2-4-14(5-3-13)11-30-18(31)10-20(24,25)26/h2-9,16H,10-11H2,1H3,(H,30,31)/b7-6+
InChIKeyOTPTXPBUGXKLKM-VOTSOKGWSA-N
MW467.81 g/mol
LogP6.72
Rot. Bonds6

About N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide

N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide (PubChem CID 134222221) has the molecular formula C21H17ClF7NO and a molecular weight of 467.81 g/mol. Its IUPAC name is N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
PubChem CID134222221
Molecular FormulaC21H17ClF7NO
Molecular Weight467.81 g/mol
Exact Mass467.09
IUPAC NameN-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(C(/C=C/c2ccc(CNC(=O)CC(F)(F)F)cc2)C(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C21H17ClF7NO/c1-12-8-15(9-17(22)19(12)23)16(21(27,28)29)7-6-13-2-4-14(5-3-13)11-30-18(31)10-20(24,25)26/h2-9,16H,10-11H2,1H3,(H,30,31)/b7-6+
InChIKeyOTPTXPBUGXKLKM-VOTSOKGWSA-N
XLogP6.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.81
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide (CID 134222221) is N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide is Cc1cc(C(/C=C/c2ccc(CNC(=O)CC(F)(F)F)cc2)C(F)(F)F)cc(Cl)c1F.
What is the InChIKey of N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
The InChIKey is OTPTXPBUGXKLKM-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H17ClF7NO/c1-12-8-15(9-17(22)19(12)23)16(21(27,28)29)7-6-13-2-4-14(5-3-13)11-30-18(31)10-20(24,25)26/h2-9,16H,10-11H2,1H3,(H,30,31)/b7-6+.
What are the key properties of N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide has a molecular weight of 467.81 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-3-(3-chloro-4-fluoro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 134222221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).