2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol

C31H36F3N3O3 — CID 143024604

IUPAC2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol
SMILESCC(C)(CC(O)(C/C(N)=C/c1ccnc(CN2CCOCC2)c1)C(F)(F)F)c1cc(-c2ccccc2)ccc1O
InChIInChI=1S/C31H36F3N3O3/c1-29(2,27-18-24(8-9-28(27)38)23-6-4-3-5-7-23)21-30(39,31(32,33)34)19-25(35)16-22-10-11-36-26(17-22)20-37-12-14-40-15-13-37/h3-11,16-18,38-39H,12-15,19-21,35H2,1-2H3/b25-16-
InChIKeyNAWXLOBVOMHQPU-XYGWBWBKSA-N
MW555.64 g/mol
LogP5.64
Rot. Bonds9

About 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol

2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol (PubChem CID 143024604) has the molecular formula C31H36F3N3O3 and a molecular weight of 555.64 g/mol. Its IUPAC name is 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol.

Molecular Properties

Compound Name2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol
PubChem CID143024604
Molecular FormulaC31H36F3N3O3
Molecular Weight555.64 g/mol
Exact Mass555.27
IUPAC Name2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol
SMILESCC(C)(CC(O)(C/C(N)=C/c1ccnc(CN2CCOCC2)c1)C(F)(F)F)c1cc(-c2ccccc2)ccc1O
InChIInChI=1S/C31H36F3N3O3/c1-29(2,27-18-24(8-9-28(27)38)23-6-4-3-5-7-23)21-30(39,31(32,33)34)19-25(35)16-22-10-11-36-26(17-22)20-37-12-14-40-15-13-37/h3-11,16-18,38-39H,12-15,19-21,35H2,1-2H3/b25-16-
InChIKeyNAWXLOBVOMHQPU-XYGWBWBKSA-N
XLogP5.64
TPSA91.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol?
The IUPAC name of 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol (CID 143024604) is 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol.
What is the SMILES notation for 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol?
The canonical SMILES for 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol is CC(C)(CC(O)(C/C(N)=C/c1ccnc(CN2CCOCC2)c1)C(F)(F)F)c1cc(-c2ccccc2)ccc1O.
What is the InChIKey of 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol?
The InChIKey is NAWXLOBVOMHQPU-XYGWBWBKSA-N. The full InChI is InChI=1S/C31H36F3N3O3/c1-29(2,27-18-24(8-9-28(27)38)23-6-4-3-5-7-23)21-30(39,31(32,33)34)19-25(35)16-22-10-11-36-26(17-22)20-37-12-14-40-15-13-37/h3-11,16-18,38-39H,12-15,19-21,35H2,1-2H3/b25-16-.
What are the key properties of 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol?
2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol has a molecular weight of 555.64 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-6-amino-4-hydroxy-2-methyl-7-[2-(morpholin-4-ylmethyl)-4-pyridinyl]-4-(trifluoromethyl)hept-6-en-2-yl]-4-phenylphenol is sourced from PubChem (CID 143024604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).