4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide

C20H33ClF3N5O2 — CID 140675357

IUPAC4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
SMILESCCOCC/N=C(\NC(=O)C1CCC(Cl)CC1)NC1NNC2CC(C(F)(F)F)CCC21
InChIInChI=1S/C20H33ClF3N5O2/c1-2-31-10-9-25-19(27-18(30)12-3-6-14(21)7-4-12)26-17-15-8-5-13(20(22,23)24)11-16(15)28-29-17/h12-17,28-29H,2-11H2,1H3,(H2,25,26,27,30)
InChIKeyMLBLTJLXZPYLKL-UHFFFAOYSA-N
MW467.96 g/mol
LogP2.66
Rot. Bonds6

About 4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide

4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide (PubChem CID 140675357) has the molecular formula C20H33ClF3N5O2 and a molecular weight of 467.96 g/mol. Its IUPAC name is 4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
PubChem CID140675357
Molecular FormulaC20H33ClF3N5O2
Molecular Weight467.96 g/mol
Exact Mass467.23
IUPAC Name4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
SMILESCCOCC/N=C(\NC(=O)C1CCC(Cl)CC1)NC1NNC2CC(C(F)(F)F)CCC21
InChIInChI=1S/C20H33ClF3N5O2/c1-2-31-10-9-25-19(27-18(30)12-3-6-14(21)7-4-12)26-17-15-8-5-13(20(22,23)24)11-16(15)28-29-17/h12-17,28-29H,2-11H2,1H3,(H2,25,26,27,30)
InChIKeyMLBLTJLXZPYLKL-UHFFFAOYSA-N
XLogP2.66
TPSA86.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.96
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N'-(2,2-dimethylpropyl)-N-[5-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140675316
N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623279
4-chloro-N-[(Z)-N-[(2S)-1-ethoxypropan-2-yl]-N'-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
CID 140623270
N-[(E)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623193
4-chloro-N-[N'-[(2-chloro-4-fluorocyclohexyl)methyl]-N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]carbamimidoyl]cyclohexane-1-carboxamide
CID 140623150
N-[N'-(3-ethoxypropyl)-N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-5-methyl-1,2-oxazolidine-4-carboxamide
CID 140674653
ethyl N-[2-[[3-(trifluoromethyl)cyclopentanecarbonyl]amino]thiolane-3-carbonyl]carbamate
CID 140731532
methyl 4-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]benzoate
CID 165112667
N-[(Z)-N'-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N-[(2S)-1-ethoxypropan-2-yl]carbamimidoyl]-4-fluorocyclohexane-1-carboxamide
CID 140623252
N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140947598
N-[N-[5-(4-fluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-6-methoxypiperidine-3-carboxamide
CID 140623202
N-[N'-(2-ethoxyethyl)-N-[5-(4-fluorophenyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorobenzamide
CID 118375538

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide (CID 140675357) is 4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide is CCOCC/N=C(\NC(=O)C1CCC(Cl)CC1)NC1NNC2CC(C(F)(F)F)CCC21.
What is the InChIKey of 4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?
The InChIKey is MLBLTJLXZPYLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33ClF3N5O2/c1-2-31-10-9-25-19(27-18(30)12-3-6-14(21)7-4-12)26-17-15-8-5-13(20(22,23)24)11-16(15)28-29-17/h12-17,28-29H,2-11H2,1H3,(H2,25,26,27,30).
What are the key properties of 4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide?
4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide has a molecular weight of 467.96 g/mol, XLogP of 2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[N'-(2-ethoxyethyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 140675357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).