2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol

C31H32ClF3N4O4 — CID 170696355

IUPAC2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNCCO)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNCCO
InChIInChI=1S/C31H32ClF3N4O4/c1-42-26-16-19(6-7-20(26)17-36-12-14-40)29-28(32)23(10-11-38-29)22-4-3-5-24(27(22)31(33,34)35)25-9-8-21(18-37-13-15-41)30(39-25)43-2/h3-11,16,36-37,40-41H,12-15,17-18H2,1-2H3
InChIKeySAYOMMLMIYIIMV-UHFFFAOYSA-N
MW617.07 g/mol
LogP5.33
Rot. Bonds13

About 2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol

2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol (PubChem CID 170696355) has the molecular formula C31H32ClF3N4O4 and a molecular weight of 617.07 g/mol. Its IUPAC name is 2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol
PubChem CID170696355
Molecular FormulaC31H32ClF3N4O4
Molecular Weight617.07 g/mol
Exact Mass616.21
IUPAC Name2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol
SMILESCOc1cc(-c2nccc(-c3cccc(-c4ccc(CNCCO)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNCCO
InChIInChI=1S/C31H32ClF3N4O4/c1-42-26-16-19(6-7-20(26)17-36-12-14-40)29-28(32)23(10-11-38-29)22-4-3-5-24(27(22)31(33,34)35)25-9-8-21(18-37-13-15-41)30(39-25)43-2/h3-11,16,36-37,40-41H,12-15,17-18H2,1-2H3
InChIKeySAYOMMLMIYIIMV-UHFFFAOYSA-N
XLogP5.33
TPSA108.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.07
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol (CID 170696355) is 2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol is COc1cc(-c2nccc(-c3cccc(-c4ccc(CNCCO)c(OC)n4)c3C(F)(F)F)c2Cl)ccc1CNCCO.
What is the InChIKey of 2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol?
The InChIKey is SAYOMMLMIYIIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClF3N4O4/c1-42-26-16-19(6-7-20(26)17-36-12-14-40)29-28(32)23(10-11-38-29)22-4-3-5-24(27(22)31(33,34)35)25-9-8-21(18-37-13-15-41)30(39-25)43-2/h3-11,16,36-37,40-41H,12-15,17-18H2,1-2H3.
What are the key properties of 2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol?
2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol has a molecular weight of 617.07 g/mol, XLogP of 5.33, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-chloro-4-[3-[5-[(2-hydroxyethylamino)methyl]-6-methoxy-2-pyridinyl]-2-(trifluoromethyl)phenyl]-2-pyridinyl]-2-methoxyphenyl]methylamino]ethanol is sourced from PubChem (CID 170696355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).