4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine

C21H26F3N5O3 — CID 11951077

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
SMILESNCC1CCC(CNc2cc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26F3N5O3/c22-21(23,24)32-19-4-2-1-3-16(19)12-27-20-9-17(18(13-28-20)29(30)31)26-11-15-7-5-14(10-25)6-8-15/h1-4,9,13-15H,5-8,10-12,25H2,(H2,26,27,28)
InChIKeyOBFMFQHYMDPUFY-UHFFFAOYSA-N
MW453.47 g/mol
LogP4.68
Rot. Bonds9

About 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine (PubChem CID 11951077) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
PubChem CID11951077
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
SMILESNCC1CCC(CNc2cc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H26F3N5O3/c22-21(23,24)32-19-4-2-1-3-16(19)12-27-20-9-17(18(13-28-20)29(30)31)26-11-15-7-5-14(10-25)6-8-15/h1-4,9,13-15H,5-8,10-12,25H2,(H2,26,27,28)
InChIKeyOBFMFQHYMDPUFY-UHFFFAOYSA-N
XLogP4.68
TPSA115.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine with MolForge

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Related Compounds

tert-butyl pyrrolidine-1-carboxylate;2-N-methyl-5-nitro-4-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine
CID 143804204
[3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide
CID 140540666
5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
CID 87762649
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bromomethylbenzene;methane
CID 158204223
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
CID 160837774
4-[[4-(aminomethyl)cyclohexyl]methylamino]-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide
CID 11951250
N-(cyclopentylmethyl)-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106748967
(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal
CID 91195129
(2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
CID 69337617
N-[(2-methoxyphenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 79173429
3-[[4-[(N-[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]anilino)methyl]cyclohexyl]amino]propan-1-ol
CID 69347179
N-(cyclopropylmethyl)-2-(trifluoromethoxy)aniline
CID 43560291

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine (CID 11951077) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine is NCC1CCC(CNc2cc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
The InChIKey is OBFMFQHYMDPUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3/c22-21(23,24)32-19-4-2-1-3-16(19)12-27-20-9-17(18(13-28-20)29(30)31)26-11-15-7-5-14(10-25)6-8-15/h1-4,9,13-15H,5-8,10-12,25H2,(H2,26,27,28).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine has a molecular weight of 453.47 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyridine-2,4-diamine is sourced from PubChem (CID 11951077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).