methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate

C24H26F3NO3 — CID 3247418

IUPACmethyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate
SMILESCCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H26F3NO3/c1-3-4-5-18-14-20(18)21(15-6-8-17(9-7-15)23(30)31-2)28-22(29)16-10-12-19(13-11-16)24(25,26)27/h6-13,18,20-21H,3-5,14H2,1-2H3,(H,28,29)/t18-,20-,21+/m1/s1
InChIKeyKCRKNXMAIHXDOP-NRSPTQNISA-N
MW433.47 g/mol
LogP5.79
Rot. Bonds8

About methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate

methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate (PubChem CID 3247418) has the molecular formula C24H26F3NO3 and a molecular weight of 433.47 g/mol. Its IUPAC name is methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate
PubChem CID3247418
Molecular FormulaC24H26F3NO3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Namemethyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate
SMILESCCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H26F3NO3/c1-3-4-5-18-14-20(18)21(15-6-8-17(9-7-15)23(30)31-2)28-22(29)16-10-12-19(13-11-16)24(25,26)27/h6-13,18,20-21H,3-5,14H2,1-2H3,(H,28,29)/t18-,20-,21+/m1/s1
InChIKeyKCRKNXMAIHXDOP-NRSPTQNISA-N
XLogP5.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate (CID 3247418) is methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate is CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate?
The InChIKey is KCRKNXMAIHXDOP-NRSPTQNISA-N. The full InChI is InChI=1S/C24H26F3NO3/c1-3-4-5-18-14-20(18)21(15-6-8-17(9-7-15)23(30)31-2)28-22(29)16-10-12-19(13-11-16)24(25,26)27/h6-13,18,20-21H,3-5,14H2,1-2H3,(H,28,29)/t18-,20-,21+/m1/s1.
What are the key properties of methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate?
methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate has a molecular weight of 433.47 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate is sourced from PubChem (CID 3247418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).