2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid

C22H25F4N5O4 — CID 69243415

IUPAC2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESCCC1CC(F)(C(=O)O)CCN1C(=O)NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C22H25F4N5O4/c1-2-14-12-21(23,19(33)34)8-11-30(14)20(35)28-10-9-27-18(32)16-13-31(15-6-4-3-5-7-15)29-17(16)22(24,25)26/h3-7,13-14H,2,8-12H2,1H3,(H,27,32)(H,28,35)(H,33,34)
InChIKeyMZWIUDVEXYUQDL-UHFFFAOYSA-N
MW499.47 g/mol
LogP3.00
Rot. Bonds7

About 2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid

2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 69243415) has the molecular formula C22H25F4N5O4 and a molecular weight of 499.47 g/mol. Its IUPAC name is 2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID69243415
Molecular FormulaC22H25F4N5O4
Molecular Weight499.47 g/mol
Exact Mass499.18
IUPAC Name2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid
SMILESCCC1CC(F)(C(=O)O)CCN1C(=O)NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C22H25F4N5O4/c1-2-14-12-21(23,19(33)34)8-11-30(14)20(35)28-10-9-27-18(32)16-13-31(15-6-4-3-5-7-15)29-17(16)22(24,25)26/h3-7,13-14H,2,8-12H2,1H3,(H,27,32)(H,28,35)(H,33,34)
InChIKeyMZWIUDVEXYUQDL-UHFFFAOYSA-N
XLogP3.00
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66693610
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]morpholine-4-carboxamide
CID 66687037
N-ethyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71131088
3-oxo-4-phenyl-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperazine-1-carboxamide
CID 66686657
4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66687134
1-phenyl-N-[2-[[4-(pyrrolidine-1-carbonyl)cyclohexanecarbonyl]amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66687095
4-(cyclohexanecarbonylamino)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66694052
tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate
CID 66686975
N-[2-[(4-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66686507
tert-butyl N-[1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidin-4-yl]carbamate
CID 66687135
4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66686364
N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 66687031

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid (CID 69243415) is 2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid is CCC1CC(F)(C(=O)O)CCN1C(=O)NCCNC(=O)c1cn(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is MZWIUDVEXYUQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N5O4/c1-2-14-12-21(23,19(33)34)8-11-30(14)20(35)28-10-9-27-18(32)16-13-31(15-6-4-3-5-7-15)29-17(16)22(24,25)26/h3-7,13-14H,2,8-12H2,1H3,(H,27,32)(H,28,35)(H,33,34).
What are the key properties of 2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid?
2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 499.47 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-fluoro-1-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 69243415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).