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

C21H34F5N5O — CID 140675316

IUPACN-[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
SMILESCC(C)(C)C/N=C(\NC(=O)C1CCC(F)C(F)C1)NC1NNC2CCC(C(F)(F)F)CC21
InChIInChI=1S/C21H34F5N5O/c1-20(2,3)10-27-19(29-18(32)11-4-6-14(22)15(23)8-11)28-17-13-9-12(21(24,25)26)5-7-16(13)30-31-17/h11-17,30-31H,4-10H2,1-3H3,(H2,27,28,29,32)
InChIKeyVGVJKFQRUWSEAQ-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.35
Rot. Bonds3

About 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

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 (PubChem CID 140675316) has the molecular formula C21H34F5N5O and a molecular weight of 467.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID140675316
Molecular FormulaC21H34F5N5O
Molecular Weight467.53 g/mol
Exact Mass467.27
IUPAC NameN-[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
SMILESCC(C)(C)C/N=C(\NC(=O)C1CCC(F)C(F)C1)NC1NNC2CCC(C(F)(F)F)CC21
InChIInChI=1S/C21H34F5N5O/c1-20(2,3)10-27-19(29-18(32)11-4-6-14(22)15(23)8-11)28-17-13-9-12(21(24,25)26)5-7-16(13)30-31-17/h11-17,30-31H,4-10H2,1-3H3,(H2,27,28,29,32)
InChIKeyVGVJKFQRUWSEAQ-UHFFFAOYSA-N
XLogP3.35
TPSA77.55 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[N'-(2-methylpropyl)-N-[6-(trifluoromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl]carbamimidoyl]-6-morpholin-4-ylpiperidine-3-carboxamide
CID 140675363
N-[(E)-N-(3-chloro-5-fluorocyclohexyl)-N'-[4-methyl-5-(trifluoromethyl)pyrazolidin-3-yl]carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140747124
N-[N-(5-methylpyrazolidin-3-yl)-N'-(3,3,3-trifluoropropyl)carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140623279
N-[(E)-N-tert-butyl-N'-(4-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)carbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140675305
N-[(E)-N-tert-butyl-N'-[5-(3-fluoro-4-hydroxycyclohexyl)pyrazolidin-3-yl]carbamimidoyl]-4-(trifluoromethyl)cyclohexane-1-carboxamide
CID 140947598
3,4-difluoro-N-[N-[5-(3-fluoro-4-methylcyclohexyl)pyrazolidin-3-yl]-N'-(3-propan-2-yloxypropyl)carbamimidoyl]cyclohexane-1-carboxamide
CID 140623302
N-[(E)-N'-[5-(4-chlorocyclohexyl)pyrazolidin-3-yl]-N-propan-2-ylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140623133
N-[N-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-1-methyl-3-(trifluoromethyl)pyrazolidine-4-carboxamide
CID 140674765
N-[(E)-N'-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-N-tert-butylcarbamimidoyl]-3,4-difluorocyclohexane-1-carboxamide
CID 140675300
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-[5-(3,5-difluorocyclohexyl)pyrazolidin-3-yl]-N'-(2-methylpropyl)carbamimidoyl]-3-fluorocyclohexane-1-carboxamide
CID 140623130

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C/N=C(\NC(=O)C1CCC(F)C(F)C1)NC1NNC2CCC(C(F)(F)F)CC21.
What is the InChIKey of 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?
The InChIKey is VGVJKFQRUWSEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F5N5O/c1-20(2,3)10-27-19(29-18(32)11-4-6-14(22)15(23)8-11)28-17-13-9-12(21(24,25)26)5-7-16(13)30-31-17/h11-17,30-31H,4-10H2,1-3H3,(H2,27,28,29,32).
What are the key properties of 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?
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 has a molecular weight of 467.53 g/mol, XLogP of 3.35, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140675316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).