N-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide

C27H29F3N4O3 — CID 71132766

IUPACN-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide
SMILESCCOc1cc(OCC)cc(C(=O)NCCNC(=C2CC2)c2cn(-c3ccccc3)nc2C(F)(F)F)c1
InChIInChI=1S/C27H29F3N4O3/c1-3-36-21-14-19(15-22(16-21)37-4-2)26(35)32-13-12-31-24(18-10-11-18)23-17-34(20-8-6-5-7-9-20)33-25(23)27(28,29)30/h5-9,14-17,31H,3-4,10-13H2,1-2H3,(H,32,35)
InChIKeyCMBJRTZPUUAZBV-UHFFFAOYSA-N
MW514.55 g/mol
LogP5.21
Rot. Bonds11

About N-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide

N-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide (PubChem CID 71132766) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is N-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide.

Molecular Properties

Compound NameN-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide
PubChem CID71132766
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC NameN-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide
SMILESCCOc1cc(OCC)cc(C(=O)NCCNC(=C2CC2)c2cn(-c3ccccc3)nc2C(F)(F)F)c1
InChIInChI=1S/C27H29F3N4O3/c1-3-36-21-14-19(15-22(16-21)37-4-2)26(35)32-13-12-31-24(18-10-11-18)23-17-34(20-8-6-5-7-9-20)33-25(23)27(28,29)30/h5-9,14-17,31H,3-4,10-13H2,1-2H3,(H,32,35)
InChIKeyCMBJRTZPUUAZBV-UHFFFAOYSA-N
XLogP5.21
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.55
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 71131088
N-[(2R)-2-[(4-ethoxybenzoyl)amino]-3-hydroxypropyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 46885002
N-[2-[(4-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66686507
N-[2-[(4-ethoxybenzoyl)amino]ethyl]-1-(3-hydroxyphenyl)-3-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[(4-ethoxybenzoyl)amino]ethyl]-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 161002217
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-[2-[(3-benzoylcyclohexanecarbonyl)amino]ethyl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 66694044
tert-butyl N-[5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]-2-pyridinyl]carbamate;5-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]pyridine-2-carboxylic acid
CID 159315411
4-benzamido-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66687134
4-(1-methylpyrazole-4-carbonyl)-N-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethyl]piperidine-1-carboxamide
CID 66686364
tert-butyl 3,5-dimethyl-4-[2-[[1-phenyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]ethylcarbamoyl]piperazine-1-carboxylate
CID 66686975
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 N-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide?
The IUPAC name of N-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide (CID 71132766) is N-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide.
What is the SMILES notation for N-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide?
The canonical SMILES for N-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide is CCOc1cc(OCC)cc(C(=O)NCCNC(=C2CC2)c2cn(-c3ccccc3)nc2C(F)(F)F)c1.
What is the InChIKey of N-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide?
The InChIKey is CMBJRTZPUUAZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O3/c1-3-36-21-14-19(15-22(16-21)37-4-2)26(35)32-13-12-31-24(18-10-11-18)23-17-34(20-8-6-5-7-9-20)33-25(23)27(28,29)30/h5-9,14-17,31H,3-4,10-13H2,1-2H3,(H,32,35).
What are the key properties of N-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide?
N-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide has a molecular weight of 514.55 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[cyclopropylidene-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]amino]ethyl]-3,5-diethoxybenzamide is sourced from PubChem (CID 71132766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).