(2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate

C29H24F5N4O5P — CID 155537767

IUPAC(2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
SMILESNC(N)=Nc1ccc(CC(NC(=O)OCc2c(F)c(F)c(F)c(F)c2F)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C29H24F5N4O5P/c30-23-21(24(31)26(33)27(34)25(23)32)16-41-29(39)38-22(15-17-11-13-18(14-12-17)37-28(35)36)44(40,42-19-7-3-1-4-8-19)43-20-9-5-2-6-10-20/h1-14,22H,15-16H2,(H,38,39)(H4,35,36,37)
InChIKeyHGOGNMJXWYXAIZ-UHFFFAOYSA-N
MW634.50 g/mol
LogP6.43
Rot. Bonds11

About (2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate

(2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate (PubChem CID 155537767) has the molecular formula C29H24F5N4O5P and a molecular weight of 634.50 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
PubChem CID155537767
Molecular FormulaC29H24F5N4O5P
Molecular Weight634.50 g/mol
Exact Mass634.14
IUPAC Name(2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
SMILESNC(N)=Nc1ccc(CC(NC(=O)OCc2c(F)c(F)c(F)c(F)c2F)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C29H24F5N4O5P/c30-23-21(24(31)26(33)27(34)25(23)32)16-41-29(39)38-22(15-17-11-13-18(14-12-17)37-28(35)36)44(40,42-19-7-3-1-4-8-19)43-20-9-5-2-6-10-20/h1-14,22H,15-16H2,(H,38,39)(H4,35,36,37)
InChIKeyHGOGNMJXWYXAIZ-UHFFFAOYSA-N
XLogP6.43
TPSA138.26 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.50
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 16718808
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride
CID 165437259
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
CID 155541554
2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 89158181
2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
CID 90006451
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
CID 89158536
benzyl N-[2-(4-hydroxyphenyl)-1-[methoxy(phenoxy)phosphoryl]ethyl]carbamate
CID 155539004
N-[1-[[1-[[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-2-methylbenzamide
CID 73238261
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate
CID 135541893
2-[4-[2-diphenoxyphosphoryl-2-(naphthalen-1-ylsulfonylamino)ethyl]phenyl]guanidine;2,2,2-trifluoroacetic acid
CID 24749066
benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate
CID 46881884
benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 11204493

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate (CID 155537767) is (2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate is NC(N)=Nc1ccc(CC(NC(=O)OCc2c(F)c(F)c(F)c(F)c2F)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate?
The InChIKey is HGOGNMJXWYXAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F5N4O5P/c30-23-21(24(31)26(33)27(34)25(23)32)16-41-29(39)38-22(15-17-11-13-18(14-12-17)37-28(35)36)44(40,42-19-7-3-1-4-8-19)43-20-9-5-2-6-10-20/h1-14,22H,15-16H2,(H,38,39)(H4,35,36,37).
What are the key properties of (2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate?
(2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate has a molecular weight of 634.50 g/mol, XLogP of 6.43, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate is sourced from PubChem (CID 155537767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).