1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea

C32H34F3N5O — CID 155510378

IUPAC1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESCN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3cnccc23)CC1
InChIInChI=1S/C32H34F3N5O/c1-39(2)31(20-23-7-4-3-5-8-23)14-17-40(18-15-31)29-19-26(32(33,34)35)12-11-25(29)22-37-30(41)38-28-10-6-9-24-21-36-16-13-27(24)28/h3-13,16,19,21H,14-15,17-18,20,22H2,1-2H3,(H2,37,38,41)
InChIKeyRTOZXVLUVNPOOP-UHFFFAOYSA-N
MW561.65 g/mol
LogP6.72
Rot. Bonds7

About 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea

1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea (PubChem CID 155510378) has the molecular formula C32H34F3N5O and a molecular weight of 561.65 g/mol. Its IUPAC name is 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea.

Molecular Properties

Compound Name1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
PubChem CID155510378
Molecular FormulaC32H34F3N5O
Molecular Weight561.65 g/mol
Exact Mass561.27
IUPAC Name1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea
SMILESCN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3cnccc23)CC1
InChIInChI=1S/C32H34F3N5O/c1-39(2)31(20-23-7-4-3-5-8-23)14-17-40(18-15-31)29-19-26(32(33,34)35)12-11-25(29)22-37-30(41)38-28-10-6-9-24-21-36-16-13-27(24)28/h3-13,16,19,21H,14-15,17-18,20,22H2,1-2H3,(H2,37,38,41)
InChIKeyRTOZXVLUVNPOOP-UHFFFAOYSA-N
XLogP6.72
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The IUPAC name of 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea (CID 155510378) is 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea.
What is the SMILES notation for 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The canonical SMILES for 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea is CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3cnccc23)CC1.
What is the InChIKey of 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
The InChIKey is RTOZXVLUVNPOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F3N5O/c1-39(2)31(20-23-7-4-3-5-8-23)14-17-40(18-15-31)29-19-26(32(33,34)35)12-11-25(29)22-37-30(41)38-28-10-6-9-24-21-36-16-13-27(24)28/h3-13,16,19,21H,14-15,17-18,20,22H2,1-2H3,(H2,37,38,41).
What are the key properties of 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea?
1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea has a molecular weight of 561.65 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-isoquinolin-5-ylurea is sourced from PubChem (CID 155510378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).