N-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide

C12H17F6N3O2 — CID 3810715

IUPACN-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide
SMILESCNC(=O)NC(NC(=O)C1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6N3O2/c1-19-9(23)21-10(11(13,14)15,12(16,17)18)20-8(22)7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyPNODPMBOXKVGRI-UHFFFAOYSA-N
MW349.28 g/mol
LogP2.43
Rot. Bonds3

About N-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide

N-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide (PubChem CID 3810715) has the molecular formula C12H17F6N3O2 and a molecular weight of 349.28 g/mol. Its IUPAC name is N-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide
PubChem CID3810715
Molecular FormulaC12H17F6N3O2
Molecular Weight349.28 g/mol
Exact Mass349.12
IUPAC NameN-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide
SMILESCNC(=O)NC(NC(=O)C1CCCCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H17F6N3O2/c1-19-9(23)21-10(11(13,14)15,12(16,17)18)20-8(22)7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyPNODPMBOXKVGRI-UHFFFAOYSA-N
XLogP2.43
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1,1,1,3,3,3-hexafluoro-2-{[(2-methylpropyl)carbamoyl]amino}propan-2-yl)cyclohexanecarboxamide
CID 16763916
4-[ethyl(methyl)amino]-N-methyl-4-(methylamino)-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 139374692
4-(dimethylamino)-N-methyl-4-(methylamino)-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 139374702
N-(2-ethylhexyl)-1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexane-1-carboxamide
CID 5163590
5-(carbamoylamino)-N-[2-(trifluoromethyl)cyclohexyl]pentanamide
CID 75413949
N-(4-amino-2-ethylbutyl)-4,4-difluorocyclohexane-1-carboxamide
CID 81933845
N-(4-amino-2-methylbutyl)-4,4-difluorocyclohexane-1-carboxamide
CID 81934121
N-(5-aminopentan-2-yl)-4,4-difluorocyclohexane-1-carboxamide
CID 81934167
5-(carbamoylamino)-N-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]pentanamide
CID 97310812
5-(carbamoylamino)-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]pentanamide
CID 97310813
5-(carbamoylamino)-N-[(1S,2S)-2-(trifluoromethyl)cyclohexyl]pentanamide
CID 97310814
5-(carbamoylamino)-N-[(1R,2S)-2-(trifluoromethyl)cyclohexyl]pentanamide
CID 97310815

Frequently Asked Questions

What is the IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide (CID 3810715) is N-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide is CNC(=O)NC(NC(=O)C1CCCCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide?
The InChIKey is PNODPMBOXKVGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6N3O2/c1-19-9(23)21-10(11(13,14)15,12(16,17)18)20-8(22)7-5-3-2-4-6-7/h7H,2-6H2,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of N-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide?
N-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide has a molecular weight of 349.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,1,3,3,3-hexafluoro-2-(methylcarbamoylamino)propan-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 3810715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).