N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline

C32H36F4N2O2 — CID 66627334

IUPACN-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline
SMILESCOc1ccc2c(c1)CCC(c1ccc(C(F)(F)F)cc1NCc1ccc(OCCN3CCCCC3)c(F)c1)C2
InChIInChI=1S/C32H36F4N2O2/c1-39-27-10-8-23-18-25(7-6-24(23)19-27)28-11-9-26(32(34,35)36)20-30(28)37-21-22-5-12-31(29(33)17-22)40-16-15-38-13-3-2-4-14-38/h5,8-12,17,19-20,25,37H,2-4,6-7,13-16,18,21H2,1H3
InChIKeyXBOGKTBDYPHVNZ-UHFFFAOYSA-N
MW556.64 g/mol
LogP7.60
Rot. Bonds9

About N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline

N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline (PubChem CID 66627334) has the molecular formula C32H36F4N2O2 and a molecular weight of 556.64 g/mol. Its IUPAC name is N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline
PubChem CID66627334
Molecular FormulaC32H36F4N2O2
Molecular Weight556.64 g/mol
Exact Mass556.27
IUPAC NameN-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline
SMILESCOc1ccc2c(c1)CCC(c1ccc(C(F)(F)F)cc1NCc1ccc(OCCN3CCCCC3)c(F)c1)C2
InChIInChI=1S/C32H36F4N2O2/c1-39-27-10-8-23-18-25(7-6-24(23)19-27)28-11-9-26(32(34,35)36)20-30(28)37-21-22-5-12-31(29(33)17-22)40-16-15-38-13-3-2-4-14-38/h5,8-12,17,19-20,25,37H,2-4,6-7,13-16,18,21H2,1H3
InChIKeyXBOGKTBDYPHVNZ-UHFFFAOYSA-N
XLogP7.60
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline (CID 66627334) is N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline is COc1ccc2c(c1)CCC(c1ccc(C(F)(F)F)cc1NCc1ccc(OCCN3CCCCC3)c(F)c1)C2.
What is the InChIKey of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline?
The InChIKey is XBOGKTBDYPHVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F4N2O2/c1-39-27-10-8-23-18-25(7-6-24(23)19-27)28-11-9-26(32(34,35)36)20-30(28)37-21-22-5-12-31(29(33)17-22)40-16-15-38-13-3-2-4-14-38/h5,8-12,17,19-20,25,37H,2-4,6-7,13-16,18,21H2,1H3.
What are the key properties of N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline?
N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline has a molecular weight of 556.64 g/mol, XLogP of 7.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]-2-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 66627334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).