N-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide

C22H24F3NO — CID 22525611

IUPACN-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCCCC[C@@H]1C[C@@H]1C(NC(=O)c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H24F3NO/c1-2-3-9-16-14-18(16)20(26-21(27)15-10-5-4-6-11-15)17-12-7-8-13-19(17)22(23,24)25/h4-8,10-13,16,18,20H,2-3,9,14H2,1H3,(H,26,27)/t16-,18+,20?/m1/s1
InChIKeyKDJMZWFIOYFKDF-MARPTJLWSA-N
MW375.43 g/mol
LogP6.00
Rot. Bonds7

About N-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide

N-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 22525611) has the molecular formula C22H24F3NO and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID22525611
Molecular FormulaC22H24F3NO
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC NameN-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCCCC[C@@H]1C[C@@H]1C(NC(=O)c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H24F3NO/c1-2-3-9-16-14-18(16)20(26-21(27)15-10-5-4-6-11-15)17-12-7-8-13-19(17)22(23,24)25/h4-8,10-13,16,18,20H,2-3,9,14H2,1H3,(H,26,27)/t16-,18+,20?/m1/s1
InChIKeyKDJMZWFIOYFKDF-MARPTJLWSA-N
XLogP6.00
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of N-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide (CID 22525611) is N-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for N-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for N-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide is CCCC[C@@H]1C[C@@H]1C(NC(=O)c1ccccc1)c1ccccc1C(F)(F)F.
What is the InChIKey of N-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is KDJMZWFIOYFKDF-MARPTJLWSA-N. The full InChI is InChI=1S/C22H24F3NO/c1-2-3-9-16-14-18(16)20(26-21(27)15-10-5-4-6-11-15)17-12-7-8-13-19(17)22(23,24)25/h4-8,10-13,16,18,20H,2-3,9,14H2,1H3,(H,26,27)/t16-,18+,20?/m1/s1.
What are the key properties of N-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide?
N-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 375.43 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R)-2-butylcyclopropyl]-[2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 22525611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).