(1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride

C23H29ClF2N2O3 — CID 118622727

IUPAC(1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
SMILESCCOc1ccc2c(c1)CCN[C@H]2C(=O)Nc1cc(F)c(C(C)(C)COC)c(F)c1.Cl
InChIInChI=1S/C23H28F2N2O3.ClH/c1-5-30-16-6-7-17-14(10-16)8-9-26-21(17)22(28)27-15-11-18(24)20(19(25)12-15)23(2,3)13-29-4;/h6-7,10-12,21,26H,5,8-9,13H2,1-4H3,(H,27,28);1H/t21-;/m1./s1
InChIKeyNZRVPPJOLQCLQE-ZMBIFBSDSA-N
MW454.95 g/mol
LogP4.53
Rot. Bonds7

About (1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride

(1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride (PubChem CID 118622727) has the molecular formula C23H29ClF2N2O3 and a molecular weight of 454.95 g/mol. Its IUPAC name is (1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
PubChem CID118622727
Molecular FormulaC23H29ClF2N2O3
Molecular Weight454.95 g/mol
Exact Mass454.18
IUPAC Name(1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
SMILESCCOc1ccc2c(c1)CCN[C@H]2C(=O)Nc1cc(F)c(C(C)(C)COC)c(F)c1.Cl
InChIInChI=1S/C23H28F2N2O3.ClH/c1-5-30-16-6-7-17-14(10-16)8-9-26-21(17)22(28)27-15-11-18(24)20(19(25)12-15)23(2,3)13-29-4;/h6-7,10-12,21,26H,5,8-9,13H2,1-4H3,(H,27,28);1H/t21-;/m1./s1
InChIKeyNZRVPPJOLQCLQE-ZMBIFBSDSA-N
XLogP4.53
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride with MolForge

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Related Compounds

1-[[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 121316316
tert-butyl (1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131735747
(1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 121316352
tert-butyl (1R)-1-[[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]carbamoyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 140774269
(1R)-N-[3,5-difluoro-4-[1-(2-methoxyethoxy)-2-methylpropan-2-yl]phenyl]-6-ethoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 121316412
2-[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]-N-[4-[1-(2,2-difluoroethoxy)-2-methylpropan-2-yl]-3,5-difluorophenyl]-6-ethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 162545066
6-methoxy-N-(4-trimethylsilylphenyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 140774274
tert-butyl 2-[3-[(1R)-6-ethoxy-1-[[4-(1-ethoxy-2-methylpropan-2-yl)-3,5-difluorophenyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetate
CID 118622786
6-ethylsulfonyl-N-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 170046793
N-(4-tert-butyl-3-cyanophenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 121321107
1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 164664996
(5R)-N-[4-[ethyl(dimethyl)silyl]-3,5-difluorophenyl]-2-(methoxymethyl)-5,6,7,8-tetrahydro-1,6-naphthyridine-5-carboxamide
CID 140897396

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride?
The IUPAC name of (1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride (CID 118622727) is (1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride.
What is the SMILES notation for (1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride?
The canonical SMILES for (1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride is CCOc1ccc2c(c1)CCN[C@H]2C(=O)Nc1cc(F)c(C(C)(C)COC)c(F)c1.Cl.
What is the InChIKey of (1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride?
The InChIKey is NZRVPPJOLQCLQE-ZMBIFBSDSA-N. The full InChI is InChI=1S/C23H28F2N2O3.ClH/c1-5-30-16-6-7-17-14(10-16)8-9-26-21(17)22(28)27-15-11-18(24)20(19(25)12-15)23(2,3)13-29-4;/h6-7,10-12,21,26H,5,8-9,13H2,1-4H3,(H,27,28);1H/t21-;/m1./s1.
What are the key properties of (1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride?
(1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride has a molecular weight of 454.95 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[3,5-difluoro-4-(1-methoxy-2-methylpropan-2-yl)phenyl]-6-ethoxy-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride is sourced from PubChem (CID 118622727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).