4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide

C22H27F3N6O — CID 163399605

IUPAC4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide
SMILESCc1cc(NCC2CCC(NC(=O)c3ccc(N=C(N)N)cc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H27F3N6O/c1-13-10-18(11-19(29-13)22(23,24)25)28-12-14-2-6-16(7-3-14)30-20(32)15-4-8-17(9-5-15)31-21(26)27/h4-5,8-11,14,16H,2-3,6-7,12H2,1H3,(H,28,29)(H,30,32)(H4,26,27,31)
InChIKeyOHFHTKWFDYEERG-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.71
Rot. Bonds6

About 4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide

4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide (PubChem CID 163399605) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide
PubChem CID163399605
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide
SMILESCc1cc(NCC2CCC(NC(=O)c3ccc(N=C(N)N)cc3)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C22H27F3N6O/c1-13-10-18(11-19(29-13)22(23,24)25)28-12-14-2-6-16(7-3-14)30-20(32)15-4-8-17(9-5-15)31-21(26)27/h4-5,8-11,14,16H,2-3,6-7,12H2,1H3,(H,28,29)(H,30,32)(H4,26,27,31)
InChIKeyOHFHTKWFDYEERG-UHFFFAOYSA-N
XLogP3.71
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.71
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'}

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Related Compounds

N-cyclopropyl-2,6-bis(trifluoromethyl)pyridine-4-carboxamide
CID 30772760
N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-4-chlorobenzamide;sulfane
CID 167653712
6-methyl-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]pyridine-2-carboxamide
CID 167031430
4-bromo-N-[4-[[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]methyl]cyclohexyl]benzamide
CID 23027326
1-methyl-N-[4-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]-3,4-dihydro-2H-quinoline-5-carboxamide;sulfane
CID 167675623
N-[4-(anilinomethyl)cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 59186865
N-[4-[[(4,5-dimethyl-1,3-thiazol-2-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 58317384
N-cyclopropyl-4-[2-(trifluoromethyl)quinolin-4-yl]benzamide
CID 172890418
N-[4-(hydroxymethyl)cyclohexyl]-2-methyl-6-(2,2,2-trifluoroethylamino)pyridine-4-carboxamide
CID 126835006
3-acetamido-N-[4-[[2,6-bis(trifluoromethyl)-4-pyridinyl]amino]cyclohexyl]benzamide
CID 163399498
2-chloro-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide
CID 163267336
2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide
CID 58317319

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide?
The IUPAC name of 4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide (CID 163399605) is 4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide?
The canonical SMILES for 4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide is Cc1cc(NCC2CCC(NC(=O)c3ccc(N=C(N)N)cc3)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide?
The InChIKey is OHFHTKWFDYEERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O/c1-13-10-18(11-19(29-13)22(23,24)25)28-12-14-2-6-16(7-3-14)30-20(32)15-4-8-17(9-5-15)31-21(26)27/h4-5,8-11,14,16H,2-3,6-7,12H2,1H3,(H,28,29)(H,30,32)(H4,26,27,31).
What are the key properties of 4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide?
4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide has a molecular weight of 448.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-N-[4-[[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]amino]methyl]cyclohexyl]benzamide is sourced from PubChem (CID 163399605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).