N-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide

C20H27F3N6O2 — CID 71131077

IUPACN-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NCCNC(=O)c2cn(C3C=CC=CC3)nc2C(F)(F)F)CC1
InChIInChI=1S/C20H27F3N6O2/c1-2-27-10-12-28(13-11-27)19(31)25-9-8-24-18(30)16-14-29(15-6-4-3-5-7-15)26-17(16)20(21,22)23/h3-6,14-15H,2,7-13H2,1H3,(H,24,30)(H,25,31)
InChIKeyCIMUDIVLXLJWFZ-UHFFFAOYSA-N
MW440.47 g/mol
LogP2.04
Rot. Bonds6

About N-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide

N-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide (PubChem CID 71131077) has the molecular formula C20H27F3N6O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is N-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide
PubChem CID71131077
Molecular FormulaC20H27F3N6O2
Molecular Weight440.47 g/mol
Exact Mass440.21
IUPAC NameN-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NCCNC(=O)c2cn(C3C=CC=CC3)nc2C(F)(F)F)CC1
InChIInChI=1S/C20H27F3N6O2/c1-2-27-10-12-28(13-11-27)19(31)25-9-8-24-18(30)16-14-29(15-6-4-3-5-7-15)26-17(16)20(21,22)23/h3-6,14-15H,2,7-13H2,1H3,(H,24,30)(H,25,31)
InChIKeyCIMUDIVLXLJWFZ-UHFFFAOYSA-N
XLogP2.04
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide?
The IUPAC name of N-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide (CID 71131077) is N-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide.
What is the SMILES notation for N-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide?
The canonical SMILES for N-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide is CCN1CCN(C(=O)NCCNC(=O)c2cn(C3C=CC=CC3)nc2C(F)(F)F)CC1.
What is the InChIKey of N-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide?
The InChIKey is CIMUDIVLXLJWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6O2/c1-2-27-10-12-28(13-11-27)19(31)25-9-8-24-18(30)16-14-29(15-6-4-3-5-7-15)26-17(16)20(21,22)23/h3-6,14-15H,2,7-13H2,1H3,(H,24,30)(H,25,31).
What are the key properties of N-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide?
N-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide has a molecular weight of 440.47 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-cyclohexa-2,4-dien-1-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]-4-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 71131077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).