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

C28H37F3N6O2 — CID 130272969

IUPACN-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCNCCN(Cc1ncccc1C(F)(F)F)C(=O)CNc1cccc2c1CCN(C(=O)NC1CCCCC1)C2
InChIInChI=1S/C28H37F3N6O2/c1-32-14-16-36(19-25-23(28(29,30)31)10-6-13-33-25)26(38)17-34-24-11-5-7-20-18-37(15-12-22(20)24)27(39)35-21-8-3-2-4-9-21/h5-7,10-11,13,21,32,34H,2-4,8-9,12,14-19H2,1H3,(H,35,39)
InChIKeyGTHXKHDTLLDDKO-UHFFFAOYSA-N
MW546.64 g/mol
LogP4.16
Rot. Bonds9

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

N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 130272969) has the molecular formula C28H37F3N6O2 and a molecular weight of 546.64 g/mol. Its IUPAC name is N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID130272969
Molecular FormulaC28H37F3N6O2
Molecular Weight546.64 g/mol
Exact Mass546.29
IUPAC NameN-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCNCCN(Cc1ncccc1C(F)(F)F)C(=O)CNc1cccc2c1CCN(C(=O)NC1CCCCC1)C2
InChIInChI=1S/C28H37F3N6O2/c1-32-14-16-36(19-25-23(28(29,30)31)10-6-13-33-25)26(38)17-34-24-11-5-7-20-18-37(15-12-22(20)24)27(39)35-21-8-3-2-4-9-21/h5-7,10-11,13,21,32,34H,2-4,8-9,12,14-19H2,1H3,(H,35,39)
InChIKeyGTHXKHDTLLDDKO-UHFFFAOYSA-N
XLogP4.16
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.64
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 130273276
2,2-dimethylpropyl 5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130273849
2-[[2-[[2-(butylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl N-methylcarbamate
CID 130273751
ethyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130273902
2,2-dimethylpropyl 5-[[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130272901
2-[[4-(cyclopropylmethyl)-3,5-dihydro-2H-1,4-benzoxazepin-6-yl]amino]-N-[2-(propan-2-ylamino)ethyl]-N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]acetamide
CID 121378953
2-[[2-[[2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate
CID 144749975
[5-[[2-[2-(methylamino)ethyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl] N-ethylcarbamate
CID 130273205
tert-butyl N-methyl-N-[2-[[2-(1,2,3,4-tetrahydroisoquinolin-5-ylamino)acetyl]-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]ethyl]carbamate
CID 121283266
N-[2-[cyclopentyl(methyl)amino]ethyl]-2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283352
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]-N-(2-piperazin-1-ylethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283411
2-[[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]amino]-N-[2-(dimethylamino)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 121283380

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 130272969) is N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]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-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide is CNCCN(Cc1ncccc1C(F)(F)F)C(=O)CNc1cccc2c1CCN(C(=O)NC1CCCCC1)C2.
What is the InChIKey of N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is GTHXKHDTLLDDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F3N6O2/c1-32-14-16-36(19-25-23(28(29,30)31)10-6-13-33-25)26(38)17-34-24-11-5-7-20-18-37(15-12-22(20)24)27(39)35-21-8-3-2-4-9-21/h5-7,10-11,13,21,32,34H,2-4,8-9,12,14-19H2,1H3,(H,35,39).
What are the key properties of N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 546.64 g/mol, XLogP of 4.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-5-[[2-[2-(methylamino)ethyl-[[3-(trifluoromethyl)-2-pyridinyl]methyl]amino]-2-oxoethyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 130272969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).