3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine

C22H25F4N5O — CID 162739870

IUPAC3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine
SMILESNC1=C(N(N)c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)CCCC1NC1COC1
InChIInChI=1S/C22H25F4N5O/c23-16-8-14(7-15(10-16)22(24,25)26)6-13-4-5-29-20(9-13)31(28)19-3-1-2-18(21(19)27)30-17-11-32-12-17/h4-5,7-10,17-18,30H,1-3,6,11-12,27-28H2
InChIKeyBZDQOUVRKLUGSX-UHFFFAOYSA-N
MW451.47 g/mol
LogP3.22
Rot. Bonds6

About 3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine

3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine (PubChem CID 162739870) has the molecular formula C22H25F4N5O and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine.

Molecular Properties

Compound Name3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine
PubChem CID162739870
Molecular FormulaC22H25F4N5O
Molecular Weight451.47 g/mol
Exact Mass451.20
IUPAC Name3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine
SMILESNC1=C(N(N)c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)CCCC1NC1COC1
InChIInChI=1S/C22H25F4N5O/c23-16-8-14(7-15(10-16)22(24,25)26)6-13-4-5-29-20(9-13)31(28)19-3-1-2-18(21(19)27)30-17-11-32-12-17/h4-5,7-10,17-18,30H,1-3,6,11-12,27-28H2
InChIKeyBZDQOUVRKLUGSX-UHFFFAOYSA-N
XLogP3.22
TPSA89.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[amino-[4-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-pyridinyl]amino]cyclohex-2-ene-1,2-diamine
CID 162739849
(4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine
CID 169001564
N-[3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-yl]acetamide
CID 162739866
3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-2-hydrazinylcyclohex-2-en-1-one
CID 162739859
N-[(2R)-2,3-dihydroxypropyl]-N-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-2,3-dihydro-1H-indole-4-carboxamide
CID 122654896
3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one
CID 170311847
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
CID 166732137
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3,5,6,7-tetrahydro-2H-benzotriazol-4-one
CID 162739813
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide
CID 156852896
(E)-3-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-4-hydroxy-N-methyl-2-[1-(methylamino)ethyl]but-2-enamide
CID 156852758
(2E)-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]hydrazinylidene]-3-(methylamino)propanal
CID 156852805
5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine
CID 66827174

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine?
The IUPAC name of 3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine (CID 162739870) is 3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine.
What is the SMILES notation for 3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine?
The canonical SMILES for 3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine is NC1=C(N(N)c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)CCCC1NC1COC1.
What is the InChIKey of 3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine?
The InChIKey is BZDQOUVRKLUGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N5O/c23-16-8-14(7-15(10-16)22(24,25)26)6-13-4-5-29-20(9-13)31(28)19-3-1-2-18(21(19)27)30-17-11-32-12-17/h4-5,7-10,17-18,30H,1-3,6,11-12,27-28H2.
What are the key properties of 3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine?
3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine has a molecular weight of 451.47 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]amino]-1-N-(oxetan-3-yl)cyclohex-2-ene-1,2-diamine is sourced from PubChem (CID 162739870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).