2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone

C27H36F2N5O3P — CID 171837869

IUPAC2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
SMILESN/C(c1ccc(C(F)(F)P)cc1O)=c1/cccc/c1=C(/N)NC1CCCN(CC(=O)N2CCC(O)CC2)C1
InChIInChI=1S/C27H36F2N5O3P/c28-27(29,38)17-7-8-22(23(36)14-17)25(30)20-5-1-2-6-21(20)26(31)32-18-4-3-11-33(15-18)16-24(37)34-12-9-19(35)10-13-34/h1-2,5-8,14,18-19,32,35-36H,3-4,9-13,15-16,30-31,38H2/b25-20-,26-21+
InChIKeyFXDIRSACBUPRTF-NTDJFUTDSA-N
MW547.59 g/mol
LogP0.49
Rot. Bonds6

About 2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone

2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 171837869) has the molecular formula C27H36F2N5O3P and a molecular weight of 547.59 g/mol. Its IUPAC name is 2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
PubChem CID171837869
Molecular FormulaC27H36F2N5O3P
Molecular Weight547.59 g/mol
Exact Mass547.25
IUPAC Name2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone
SMILESN/C(c1ccc(C(F)(F)P)cc1O)=c1/cccc/c1=C(/N)NC1CCCN(CC(=O)N2CCC(O)CC2)C1
InChIInChI=1S/C27H36F2N5O3P/c28-27(29,38)17-7-8-22(23(36)14-17)25(30)20-5-1-2-6-21(20)26(31)32-18-4-3-11-33(15-18)16-24(37)34-12-9-19(35)10-13-34/h1-2,5-8,14,18-19,32,35-36H,3-4,9-13,15-16,30-31,38H2/b25-20-,26-21+
InChIKeyFXDIRSACBUPRTF-NTDJFUTDSA-N
XLogP0.49
TPSA128.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.59
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?
The IUPAC name of 2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone (CID 171837869) is 2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is N/C(c1ccc(C(F)(F)P)cc1O)=c1/cccc/c1=C(/N)NC1CCCN(CC(=O)N2CCC(O)CC2)C1.
What is the InChIKey of 2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?
The InChIKey is FXDIRSACBUPRTF-NTDJFUTDSA-N. The full InChI is InChI=1S/C27H36F2N5O3P/c28-27(29,38)17-7-8-22(23(36)14-17)25(30)20-5-1-2-6-21(20)26(31)32-18-4-3-11-33(15-18)16-24(37)34-12-9-19(35)10-13-34/h1-2,5-8,14,18-19,32,35-36H,3-4,9-13,15-16,30-31,38H2/b25-20-,26-21+.
What are the key properties of 2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone?
2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 547.59 g/mol, XLogP of 0.49, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(E)-amino-[(6Z)-6-[amino-[4-[difluoro(phosphanyl)methyl]-2-hydroxyphenyl]methylidene]cyclohexa-2,4-dien-1-ylidene]methyl]amino]piperidin-1-yl]-1-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 171837869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).