3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione

C38H40F4N4O5 — CID 177017030

IUPAC3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(CN2C(=O)CCN(c3cnc4ccc(C5(O)CCN(Cc6ccc(C(F)(F)F)cc6)CC5(C)C)c(F)c4c3C)C2=O)c(OC)c1
InChIInChI=1S/C38H40F4N4O5/c1-23-30(45-16-14-32(47)46(35(45)48)21-25-8-11-27(50-4)18-31(25)51-5)19-43-29-13-12-28(34(39)33(23)29)37(49)15-17-44(22-36(37,2)3)20-24-6-9-26(10-7-24)38(40,41)42/h6-13,18-19,49H,14-17,20-22H2,1-5H3
InChIKeyNBMMHTMURDMWFT-UHFFFAOYSA-N
MW708.75 g/mol
LogP7.20
Rot. Bonds8

About 3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione

3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 177017030) has the molecular formula C38H40F4N4O5 and a molecular weight of 708.75 g/mol. Its IUPAC name is 3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione
PubChem CID177017030
Molecular FormulaC38H40F4N4O5
Molecular Weight708.75 g/mol
Exact Mass708.29
IUPAC Name3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione
SMILESCOc1ccc(CN2C(=O)CCN(c3cnc4ccc(C5(O)CCN(Cc6ccc(C(F)(F)F)cc6)CC5(C)C)c(F)c4c3C)C2=O)c(OC)c1
InChIInChI=1S/C38H40F4N4O5/c1-23-30(45-16-14-32(47)46(35(45)48)21-25-8-11-27(50-4)18-31(25)51-5)19-43-29-13-12-28(34(39)33(23)29)37(49)15-17-44(22-36(37,2)3)20-24-6-9-26(10-7-24)38(40,41)42/h6-13,18-19,49H,14-17,20-22H2,1-5H3
InChIKeyNBMMHTMURDMWFT-UHFFFAOYSA-N
XLogP7.20
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.75
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione?
The IUPAC name of 3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione (CID 177017030) is 3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione is COc1ccc(CN2C(=O)CCN(c3cnc4ccc(C5(O)CCN(Cc6ccc(C(F)(F)F)cc6)CC5(C)C)c(F)c4c3C)C2=O)c(OC)c1.
What is the InChIKey of 3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione?
The InChIKey is NBMMHTMURDMWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F4N4O5/c1-23-30(45-16-14-32(47)46(35(45)48)21-25-8-11-27(50-4)18-31(25)51-5)19-43-29-13-12-28(34(39)33(23)29)37(49)15-17-44(22-36(37,2)3)20-24-6-9-26(10-7-24)38(40,41)42/h6-13,18-19,49H,14-17,20-22H2,1-5H3.
What are the key properties of 3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione?
3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 708.75 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethoxyphenyl)methyl]-1-[5-fluoro-6-[4-hydroxy-3,3-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4-methylquinolin-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177017030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).