3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide

C19H24F3N6O2+ — CID 151361842

IUPAC3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide
SMILESCNC(=O)NC(=O)C(CC1CCCC1)c1ccc(-[n+]2[nH]nnc2C)c(C(F)(F)F)c1
InChIInChI=1S/C19H23F3N6O2/c1-11-25-26-27-28(11)16-8-7-13(10-15(16)19(20,21)22)14(9-12-5-3-4-6-12)17(29)24-18(30)23-2/h7-8,10,12,14H,3-6,9H2,1-2H3,(H2,23,24,29,30)/p+1
InChIKeyOOQBPGSJGVKPHP-UHFFFAOYSA-O
MW425.44 g/mol
LogP2.53
Rot. Bonds5

About 3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide

3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 151361842) has the molecular formula C19H24F3N6O2+ and a molecular weight of 425.44 g/mol. Its IUPAC name is 3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide
PubChem CID151361842
Molecular FormulaC19H24F3N6O2+
Molecular Weight425.44 g/mol
Exact Mass425.19
IUPAC Name3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide
SMILESCNC(=O)NC(=O)C(CC1CCCC1)c1ccc(-[n+]2[nH]nnc2C)c(C(F)(F)F)c1
InChIInChI=1S/C19H23F3N6O2/c1-11-25-26-27-28(11)16-8-7-13(10-15(16)19(20,21)22)14(9-12-5-3-4-6-12)17(29)24-18(30)23-2/h7-8,10,12,14H,3-6,9H2,1-2H3,(H2,23,24,29,30)/p+1
InChIKeyOOQBPGSJGVKPHP-UHFFFAOYSA-O
XLogP2.53
TPSA103.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-{3-cyclopentyl-2-[3-fluoro-4-(5-methyl-tetrazol-1-yl)-phenyl]-acryloyl}-3-methyl-urea
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CID 7216950
1-{3-Cyclopentyl-2-[4-(5-methyl-tetrazol-1-yl)-3-trifluoromethyl-phenyl]-propionyl}-3-methyl-urea
CID 10224176
3-cyclopentyl-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-N-(methylcarbamoyl)prop-2-enamide
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3-cyclopentylidene-2-[3-fluoro-4-(5-methyltetrazol-1-yl)phenyl]-N-(methylcarbamoyl)propanamide
CID 90762820
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CID 150824905
N-((1-(3,4-difluorophenyl)-1H-tetrazol-5-yl)methyl)-2-(m-tolyl)acetamide
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N-{[1-(4-Fluorophenyl)-1H-1,2,3,4-tetrazol-5-YL]methyl}-2-(3-methylphenyl)acetamide
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3-cyclopentyl-N-((1-(3,4-difluorophenyl)-1H-tetrazol-5-yl)methyl)propanamide
CID 27545894
3-Cyclopentyl-N-{[1-(4-fluorophenyl)-1H-1,2,3,4-tetrazol-5-YL]methyl}propanamide
CID 27554848
(2R)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]-2-phenylbutanamide
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(2S)-N-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]-2-phenylbutanamide
CID 27620537

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide (CID 151361842) is 3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide is CNC(=O)NC(=O)C(CC1CCCC1)c1ccc(-[n+]2[nH]nnc2C)c(C(F)(F)F)c1.
What is the InChIKey of 3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is OOQBPGSJGVKPHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23F3N6O2/c1-11-25-26-27-28(11)16-8-7-13(10-15(16)19(20,21)22)14(9-12-5-3-4-6-12)17(29)24-18(30)23-2/h7-8,10,12,14H,3-6,9H2,1-2H3,(H2,23,24,29,30)/p+1.
What are the key properties of 3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide?
3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 425.44 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-N-(methylcarbamoyl)-2-[4-(5-methyl-2H-tetrazol-1-ium-1-yl)-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 151361842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).