N-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C19H22F3N4O2+ — CID 134819777

IUPACN-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC[C@H]1CCC[NH+]1CC1CC1NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H21F3N4O2/c1-11-3-2-8-26(11)10-14-9-15(14)23-17(27)13-6-4-12(5-7-13)16-24-18(28-25-16)19(20,21)22/h4-7,11,14-15H,2-3,8-10H2,1H3,(H,23,27)/p+1/t11-,14?,15?/m0/s1
InChIKeyIPJFJVIZXMOMKU-QGLTVNCISA-O
MW395.41 g/mol
LogP1.94
Rot. Bonds5

About N-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 134819777) has the molecular formula C19H22F3N4O2+ and a molecular weight of 395.41 g/mol. Its IUPAC name is N-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID134819777
Molecular FormulaC19H22F3N4O2+
Molecular Weight395.41 g/mol
Exact Mass395.17
IUPAC NameN-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESC[C@H]1CCC[NH+]1CC1CC1NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C19H21F3N4O2/c1-11-3-2-8-26(11)10-14-9-15(14)23-17(27)13-6-4-12(5-7-13)16-24-18(28-25-16)19(20,21)22/h4-7,11,14-15H,2-3,8-10H2,1H3,(H,23,27)/p+1/t11-,14?,15?/m0/s1
InChIKeyIPJFJVIZXMOMKU-QGLTVNCISA-O
XLogP1.94
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 134819777) is N-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is C[C@H]1CCC[NH+]1CC1CC1NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is IPJFJVIZXMOMKU-QGLTVNCISA-O. The full InChI is InChI=1S/C19H21F3N4O2/c1-11-3-2-8-26(11)10-14-9-15(14)23-17(27)13-6-4-12(5-7-13)16-24-18(28-25-16)19(20,21)22/h4-7,11,14-15H,2-3,8-10H2,1H3,(H,23,27)/p+1/t11-,14?,15?/m0/s1.
What are the key properties of N-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 395.41 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-2-methylpyrrolidin-1-ium-1-yl]methyl]cyclopropyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 134819777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).