N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide

C33H33F3N4O3S — CID 66798581

IUPACN-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)C(NS(=O)(=O)Cc1cccc(C(F)(F)F)c1)CC2)C1CCN(c2ccc3cnccc3c2)CC1
InChIInChI=1S/C33H33F3N4O3S/c1-39(28-12-15-40(16-13-28)29-9-7-26-20-37-14-11-24(26)18-29)32(41)25-6-5-23-8-10-31(30(23)19-25)38-44(42,43)21-22-3-2-4-27(17-22)33(34,35)36/h2-7,9,11,14,17-20,28,31,38H,8,10,12-13,15-16,21H2,1H3
InChIKeyHUTGICSLQWLHND-UHFFFAOYSA-N
MW622.71 g/mol
LogP6.10
Rot. Bonds7

About N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide

N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 66798581) has the molecular formula C33H33F3N4O3S and a molecular weight of 622.71 g/mol. Its IUPAC name is N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound NameN-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID66798581
Molecular FormulaC33H33F3N4O3S
Molecular Weight622.71 g/mol
Exact Mass622.22
IUPAC NameN-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide
SMILESCN(C(=O)c1ccc2c(c1)C(NS(=O)(=O)Cc1cccc(C(F)(F)F)c1)CC2)C1CCN(c2ccc3cnccc3c2)CC1
InChIInChI=1S/C33H33F3N4O3S/c1-39(28-12-15-40(16-13-28)29-9-7-26-20-37-14-11-24(26)18-29)32(41)25-6-5-23-8-10-31(30(23)19-25)38-44(42,43)21-22-3-2-4-27(17-22)33(34,35)36/h2-7,9,11,14,17-20,28,31,38H,8,10,12-13,15-16,21H2,1H3
InChIKeyHUTGICSLQWLHND-UHFFFAOYSA-N
XLogP6.10
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.71
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide (CID 66798581) is N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide is CN(C(=O)c1ccc2c(c1)C(NS(=O)(=O)Cc1cccc(C(F)(F)F)c1)CC2)C1CCN(c2ccc3cnccc3c2)CC1.
What is the InChIKey of N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is HUTGICSLQWLHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N4O3S/c1-39(28-12-15-40(16-13-28)29-9-7-26-20-37-14-11-24(26)18-29)32(41)25-6-5-23-8-10-31(30(23)19-25)38-44(42,43)21-22-3-2-4-27(17-22)33(34,35)36/h2-7,9,11,14,17-20,28,31,38H,8,10,12-13,15-16,21H2,1H3.
What are the key properties of N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide?
N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 622.71 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-isoquinolin-6-ylpiperidin-4-yl)-N-methyl-3-[[3-(trifluoromethyl)phenyl]methylsulfonylamino]-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 66798581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).