trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine

About trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine

trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine (PubChem CID 172805674) has the molecular formula C21H25F3N5OP and a molecular weight of 451.43 g/mol. Its IUPAC name is trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name	trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine
PubChem CID	172805674
Molecular Formula	C21H25F3N5OP
Molecular Weight	451.43 g/mol
Exact Mass	451.17
IUPAC Name	trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine
SMILES	CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CCC[C@H](N)C4)ncc3C(F)(F)F)c[nH]c12
InChI	InChI=1S/C21H25F3N5OP/c1-31(2,30)17-8-4-7-14-15(10-26-19(14)17)18-16(21(22,23)24)11-27-20(29-18)28-13-6-3-5-12(25)9-13/h4,7-8,10-13,26H,3,5-6,9,25H2,1-2H3,(H,27,28,29)/t12-,13-/m0/s1
InChIKey	RLYUWOMDQPIBSQ-STQMWFEESA-N
XLogP	4.57
TPSA	96.69 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.43
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine?

The IUPAC name of trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine (CID 172805674) is trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine.

What is the SMILES notation for trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine?

The canonical SMILES for trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine is CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CCC[C@H](N)C4)ncc3C(F)(F)F)c[nH]c12.

What is the InChIKey of trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine?

The InChIKey is RLYUWOMDQPIBSQ-STQMWFEESA-N. The full InChI is InChI=1S/C21H25F3N5OP/c1-31(2,30)17-8-4-7-14-15(10-26-19(14)17)18-16(21(22,23)24)11-27-20(29-18)28-13-6-3-5-12(25)9-13/h4,7-8,10-13,26H,3,5-6,9,25H2,1-2H3,(H,27,28,29)/t12-,13-/m0/s1.

What are the key properties of trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine?

trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine has a molecular weight of 451.43 g/mol, XLogP of 4.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-1-N-[4-(7-dimethylphosphoryl-1H-indol-3-yl)-5-(trifluoromethyl)pyrimidin-2-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 172805674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).