1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H37F2N3O3 — CID 57399172

IUPAC1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)c1
InChIInChI=1S/C32H37F2N3O3/c1-3-12-37(13-4-2)32(40)24-11-7-10-23(17-24)31(39)36-29(16-21-14-26(33)19-27(34)15-21)30(38)28-18-22-8-5-6-9-25(22)20-35-28/h5-11,14-15,17,19,28-30,35,38H,3-4,12-13,16,18,20H2,1-2H3,(H,36,39)/t28-,29+,30-/m1/s1
InChIKeyOAYGVALPPHEIOB-DYIKCSJPSA-N
MW549.66 g/mol
LogP4.64
Rot. Bonds11

About 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 57399172) has the molecular formula C32H37F2N3O3 and a molecular weight of 549.66 g/mol. Its IUPAC name is 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
PubChem CID57399172
Molecular FormulaC32H37F2N3O3
Molecular Weight549.66 g/mol
Exact Mass549.28
IUPAC Name1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)c1
InChIInChI=1S/C32H37F2N3O3/c1-3-12-37(13-4-2)32(40)24-11-7-10-23(17-24)31(39)36-29(16-21-14-26(33)19-27(34)15-21)30(38)28-18-22-8-5-6-9-25(22)20-35-28/h5-11,14-15,17,19,28-30,35,38H,3-4,12-13,16,18,20H2,1-2H3,(H,36,39)/t28-,29+,30-/m1/s1
InChIKeyOAYGVALPPHEIOB-DYIKCSJPSA-N
XLogP4.64
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.66
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 57399172) is 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2Cc3ccccc3CN2)c1.
What is the InChIKey of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
The InChIKey is OAYGVALPPHEIOB-DYIKCSJPSA-N. The full InChI is InChI=1S/C32H37F2N3O3/c1-3-12-37(13-4-2)32(40)24-11-7-10-23(17-24)31(39)36-29(16-21-14-26(33)19-27(34)15-21)30(38)28-18-22-8-5-6-9-25(22)20-35-28/h5-11,14-15,17,19,28-30,35,38H,3-4,12-13,16,18,20H2,1-2H3,(H,36,39)/t28-,29+,30-/m1/s1.
What are the key properties of 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?
1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 549.66 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R,2S)-3-(3,5-difluorophenyl)-1-hydroxy-1-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]propan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 57399172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).