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

C22H21ClF3NO — CID 134222220

IUPACN-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(CNC(=O)C3CC3)cc2)C(F)(F)F)c1
InChIInChI=1S/C22H21ClF3NO/c1-14-10-18(12-19(23)11-14)20(22(24,25)26)9-6-15-2-4-16(5-3-15)13-27-21(28)17-7-8-17/h2-6,9-12,17,20H,7-8,13H2,1H3,(H,27,28)/b9-6+
InChIKeyXVWXYEVEJPDDEV-RMKNXTFCSA-N
MW407.86 g/mol
LogP6.03
Rot. Bonds6

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

N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide (PubChem CID 134222220) has the molecular formula C22H21ClF3NO and a molecular weight of 407.86 g/mol. Its IUPAC name is N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide
PubChem CID134222220
Molecular FormulaC22H21ClF3NO
Molecular Weight407.86 g/mol
Exact Mass407.13
IUPAC NameN-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(CNC(=O)C3CC3)cc2)C(F)(F)F)c1
InChIInChI=1S/C22H21ClF3NO/c1-14-10-18(12-19(23)11-14)20(22(24,25)26)9-6-15-2-4-16(5-3-15)13-27-21(28)17-7-8-17/h2-6,9-12,17,20H,7-8,13H2,1H3,(H,27,28)/b9-6+
InChIKeyXVWXYEVEJPDDEV-RMKNXTFCSA-N
XLogP6.03
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.86
LogP ≤ 56.03
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-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide (CID 134222220) is N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide is Cc1cc(Cl)cc(C(/C=C/c2ccc(CNC(=O)C3CC3)cc2)C(F)(F)F)c1.
What is the InChIKey of N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
The InChIKey is XVWXYEVEJPDDEV-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H21ClF3NO/c1-14-10-18(12-19(23)11-14)20(22(24,25)26)9-6-15-2-4-16(5-3-15)13-27-21(28)17-7-8-17/h2-6,9-12,17,20H,7-8,13H2,1H3,(H,27,28)/b9-6+.
What are the key properties of N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide?
N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide has a molecular weight of 407.86 g/mol, XLogP of 6.03, 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-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 134222220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).