(2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione

C60H64F8N4O12 — CID 158533540

IUPAC(2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CC(CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.COc1cc(C(=O)C[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO
InChIInChI=1S/2C30H32F4N2O6/c2*1-40-26-11-9-23(36-28(26)19-6-8-22(31)21(15-19)30(32,33)34)29(39)20(5-3-4-12-35)16-24(38)18-7-10-25(42-14-13-37)27(17-18)41-2/h2*6-11,15,17,20,37H,3-5,12-14,16,35H2,1-2H3/t20-;/m0./s1
InChIKeyHNQZPISSRHANMQ-BDQAORGHSA-N
MW1185.17 g/mol
LogP10.99
Rot. Bonds30

About (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione

(2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 158533540) has the molecular formula C60H64F8N4O12 and a molecular weight of 1185.17 g/mol. Its IUPAC name is (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
PubChem CID158533540
Molecular FormulaC60H64F8N4O12
Molecular Weight1185.17 g/mol
Exact Mass1184.44
IUPAC Name(2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CC(CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.COc1cc(C(=O)C[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO
InChIInChI=1S/2C30H32F4N2O6/c2*1-40-26-11-9-23(36-28(26)19-6-8-22(31)21(15-19)30(32,33)34)29(39)20(5-3-4-12-35)16-24(38)18-7-10-25(42-14-13-37)27(17-18)41-2/h2*6-11,15,17,20,37H,3-5,12-14,16,35H2,1-2H3/t20-;/m0./s1
InChIKeyHNQZPISSRHANMQ-BDQAORGHSA-N
XLogP10.99
TPSA241.94 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds30
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001185.17
LogP ≤ 510.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione with MolForge

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Related Compounds

N-[2-[6-[4-fluoro-3-(fluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061507
N-[2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061540
N-[2-[6-(4-fluoro-3-methoxyphenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061547
N-[2-[6-(3-cyano-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061641
4-(2-hydroxyethoxy)-3-methoxy-N-[2-[5-methoxy-6-[4-(trifluoromethyl)phenyl]pyridin-2-yl]-2-oxoethyl]benzamide
CID 90061772
N-[2-[6-(2,4-difluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061780
N-[(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-2-yl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061783
N-[2-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-2-yl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061791
N-[2-[6-(3-ethyl-4-fluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
CID 90061799
N-[(2R)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxypyridin-2-yl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061808
4-(2-hydroxyethoxy)-3-methoxy-N-[2-[5-methoxy-6-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]-2-oxoethyl]benzamide
CID 90061881
N-[2-[6-(3,4-difluorophenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90061891

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The IUPAC name of (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 158533540) is (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.
What is the SMILES notation for (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The canonical SMILES for (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is COc1cc(C(=O)CC(CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.COc1cc(C(=O)C[C@H](CCCCN)C(=O)c2ccc(OC)c(-c3ccc(F)c(C(F)(F)F)c3)n2)ccc1OCCO.
What is the InChIKey of (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The InChIKey is HNQZPISSRHANMQ-BDQAORGHSA-N. The full InChI is InChI=1S/2C30H32F4N2O6/c2*1-40-26-11-9-23(36-28(26)19-6-8-22(31)21(15-19)30(32,33)34)29(39)20(5-3-4-12-35)16-24(38)18-7-10-25(42-14-13-37)27(17-18)41-2/h2*6-11,15,17,20,37H,3-5,12-14,16,35H2,1-2H3/t20-;/m0./s1.
What are the key properties of (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
(2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 1185.17 g/mol, XLogP of 10.99, 30 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione;(2R)-2-(4-aminobutyl)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 158533540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).