4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide

C31H31F3N4O — CID 44529388

IUPAC4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide
SMILESN#Cc1ccc(-c2ccc(C(=O)NC3CCN(CCN4CCc5c(cccc5C(F)(F)F)C4)CC3)cc2)cc1
InChIInChI=1S/C31H31F3N4O/c32-31(33,34)29-3-1-2-26-21-38(17-14-28(26)29)19-18-37-15-12-27(13-16-37)36-30(39)25-10-8-24(9-11-25)23-6-4-22(20-35)5-7-23/h1-11,27H,12-19,21H2,(H,36,39)
InChIKeyWVLFVYOOGKVCGL-UHFFFAOYSA-N
MW532.61 g/mol
LogP5.50
Rot. Bonds6

About 4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide

4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide (PubChem CID 44529388) has the molecular formula C31H31F3N4O and a molecular weight of 532.61 g/mol. Its IUPAC name is 4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide
PubChem CID44529388
Molecular FormulaC31H31F3N4O
Molecular Weight532.61 g/mol
Exact Mass532.24
IUPAC Name4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide
SMILESN#Cc1ccc(-c2ccc(C(=O)NC3CCN(CCN4CCc5c(cccc5C(F)(F)F)C4)CC3)cc2)cc1
InChIInChI=1S/C31H31F3N4O/c32-31(33,34)29-3-1-2-26-21-38(17-14-28(26)29)19-18-37-15-12-27(13-16-37)36-30(39)25-10-8-24(9-11-25)23-6-4-22(20-35)5-7-23/h1-11,27H,12-19,21H2,(H,36,39)
InChIKeyWVLFVYOOGKVCGL-UHFFFAOYSA-N
XLogP5.50
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide (CID 44529388) is 4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide is N#Cc1ccc(-c2ccc(C(=O)NC3CCN(CCN4CCc5c(cccc5C(F)(F)F)C4)CC3)cc2)cc1.
What is the InChIKey of 4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide?
The InChIKey is WVLFVYOOGKVCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O/c32-31(33,34)29-3-1-2-26-21-38(17-14-28(26)29)19-18-37-15-12-27(13-16-37)36-30(39)25-10-8-24(9-11-25)23-6-4-22(20-35)5-7-23/h1-11,27H,12-19,21H2,(H,36,39).
What are the key properties of 4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide?
4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide has a molecular weight of 532.61 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyanophenyl)-N-[1-[2-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 44529388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).