4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline

C31H36F2N2O2 — CID 23087270

IUPAC4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline
SMILESCOc1ccc2c(c1)CCC(c1cc(F)ccc1NCc1ccc(OCCN3CCCCC3)c(F)c1)C2
InChIInChI=1S/C31H36F2N2O2/c1-36-27-10-8-23-18-25(7-6-24(23)19-27)28-20-26(32)9-11-30(28)34-21-22-5-12-31(29(33)17-22)37-16-15-35-13-3-2-4-14-35/h5,8-12,17,19-20,25,34H,2-4,6-7,13-16,18,21H2,1H3
InChIKeyOLRCKQBBTQCZLO-UHFFFAOYSA-N
MW506.64 g/mol
LogP6.72
Rot. Bonds9

About 4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline

4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline (PubChem CID 23087270) has the molecular formula C31H36F2N2O2 and a molecular weight of 506.64 g/mol. Its IUPAC name is 4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline.

Molecular Properties

Compound Name4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline
PubChem CID23087270
Molecular FormulaC31H36F2N2O2
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline
SMILESCOc1ccc2c(c1)CCC(c1cc(F)ccc1NCc1ccc(OCCN3CCCCC3)c(F)c1)C2
InChIInChI=1S/C31H36F2N2O2/c1-36-27-10-8-23-18-25(7-6-24(23)19-27)28-20-26(32)9-11-30(28)34-21-22-5-12-31(29(33)17-22)37-16-15-35-13-3-2-4-14-35/h5,8-12,17,19-20,25,34H,2-4,6-7,13-16,18,21H2,1H3
InChIKeyOLRCKQBBTQCZLO-UHFFFAOYSA-N
XLogP6.72
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline?
The IUPAC name of 4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline (CID 23087270) is 4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline.
What is the SMILES notation for 4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline?
The canonical SMILES for 4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline is COc1ccc2c(c1)CCC(c1cc(F)ccc1NCc1ccc(OCCN3CCCCC3)c(F)c1)C2.
What is the InChIKey of 4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline?
The InChIKey is OLRCKQBBTQCZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O2/c1-36-27-10-8-23-18-25(7-6-24(23)19-27)28-20-26(32)9-11-30(28)34-21-22-5-12-31(29(33)17-22)37-16-15-35-13-3-2-4-14-35/h5,8-12,17,19-20,25,34H,2-4,6-7,13-16,18,21H2,1H3.
What are the key properties of 4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline?
4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline has a molecular weight of 506.64 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)aniline is sourced from PubChem (CID 23087270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).