[4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite

C31H31F6N6O2PS — CID 143053915

IUPAC[4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite
SMILESCN(C)CCCCNc1nccc(Oc2ccc(NC(=O)Nc3ccc(-c4ccc(SF)cc4)c(C(F)(F)P)c3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C31H31F6N6O2PS/c1-43(2)16-4-3-14-38-28-39-15-13-27(42-28)45-21-8-12-26(25(18-21)30(32,33)34)41-29(44)40-20-7-11-23(24(17-20)31(35,36)46)19-5-9-22(47-37)10-6-19/h5-13,15,17-18H,3-4,14,16,46H2,1-2H3,(H,38,39,42)(H2,40,41,44)
InChIKeyXYRSMHLJCCHQAN-UHFFFAOYSA-N
MW696.66 g/mol
LogP9.25
Rot. Bonds13

About [4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite

[4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite (PubChem CID 143053915) has the molecular formula C31H31F6N6O2PS and a molecular weight of 696.66 g/mol. Its IUPAC name is [4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite.

Molecular Properties

Compound Name[4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite
PubChem CID143053915
Molecular FormulaC31H31F6N6O2PS
Molecular Weight696.66 g/mol
Exact Mass696.19
IUPAC Name[4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite
SMILESCN(C)CCCCNc1nccc(Oc2ccc(NC(=O)Nc3ccc(-c4ccc(SF)cc4)c(C(F)(F)P)c3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C31H31F6N6O2PS/c1-43(2)16-4-3-14-38-28-39-15-13-27(42-28)45-21-8-12-26(25(18-21)30(32,33)34)41-29(44)40-20-7-11-23(24(17-20)31(35,36)46)19-5-9-22(47-37)10-6-19/h5-13,15,17-18H,3-4,14,16,46H2,1-2H3,(H,38,39,42)(H2,40,41,44)
InChIKeyXYRSMHLJCCHQAN-UHFFFAOYSA-N
XLogP9.25
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.66
LogP ≤ 59.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite?
The IUPAC name of [4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite (CID 143053915) is [4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite.
What is the SMILES notation for [4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite?
The canonical SMILES for [4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite is CN(C)CCCCNc1nccc(Oc2ccc(NC(=O)Nc3ccc(-c4ccc(SF)cc4)c(C(F)(F)P)c3)c(C(F)(F)F)c2)n1.
What is the InChIKey of [4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite?
The InChIKey is XYRSMHLJCCHQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N6O2PS/c1-43(2)16-4-3-14-38-28-39-15-13-27(42-28)45-21-8-12-26(25(18-21)30(32,33)34)41-29(44)40-20-7-11-23(24(17-20)31(35,36)46)19-5-9-22(47-37)10-6-19/h5-13,15,17-18H,3-4,14,16,46H2,1-2H3,(H,38,39,42)(H2,40,41,44).
What are the key properties of [4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite?
[4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite has a molecular weight of 696.66 g/mol, XLogP of 9.25, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[difluoro(phosphanyl)methyl]-4-[[4-[2-[4-(dimethylamino)butylamino]pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]phenyl] thiohypofluorite is sourced from PubChem (CID 143053915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).