N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C29H38F3N5O2 — CID 130273276

IUPACN-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCNCCN(Cc1ccccc1C(F)(F)F)C(=O)CNc1cccc2c1CCN(C(=O)NC1CCCCC1)C2
InChIInChI=1S/C29H38F3N5O2/c1-33-15-17-36(20-22-8-5-6-12-25(22)29(30,31)32)27(38)18-34-26-13-7-9-21-19-37(16-14-24(21)26)28(39)35-23-10-3-2-4-11-23/h5-9,12-13,23,33-34H,2-4,10-11,14-20H2,1H3,(H,35,39)
InChIKeyKNILIYMFPXYOEM-UHFFFAOYSA-N
MW545.65 g/mol
LogP4.77
Rot. Bonds9

About N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 130273276) has the molecular formula C29H38F3N5O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID130273276
Molecular FormulaC29H38F3N5O2
Molecular Weight545.65 g/mol
Exact Mass545.30
IUPAC NameN-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCNCCN(Cc1ccccc1C(F)(F)F)C(=O)CNc1cccc2c1CCN(C(=O)NC1CCCCC1)C2
InChIInChI=1S/C29H38F3N5O2/c1-33-15-17-36(20-22-8-5-6-12-25(22)29(30,31)32)27(38)18-34-26-13-7-9-21-19-37(16-14-24(21)26)28(39)35-23-10-3-2-4-11-23/h5-9,12-13,23,33-34H,2-4,10-11,14-20H2,1H3,(H,35,39)
InChIKeyKNILIYMFPXYOEM-UHFFFAOYSA-N
XLogP4.77
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.65
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 130273276) is N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CNCCN(Cc1ccccc1C(F)(F)F)C(=O)CNc1cccc2c1CCN(C(=O)NC1CCCCC1)C2.
What is the InChIKey of N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is KNILIYMFPXYOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N5O2/c1-33-15-17-36(20-22-8-5-6-12-25(22)29(30,31)32)27(38)18-34-26-13-7-9-21-19-37(16-14-24(21)26)28(39)35-23-10-3-2-4-11-23/h5-9,12-13,23,33-34H,2-4,10-11,14-20H2,1H3,(H,35,39).
What are the key properties of N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 545.65 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 130273276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).