(2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C40H44F6N4O3 — CID 170589046

IUPAC(2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCC1(C)CCCN(Cc2cnc(-c3cccc4c(C[C@H](NC(=O)C5(C(F)(F)F)CCN(CC(F)(F)F)CC5)C(=O)O)cccc34)c3ccccc23)CC1
InChIInChI=1S/C40H44F6N4O3/c1-37(2)14-7-18-49(19-15-37)24-27-23-47-34(31-10-4-3-9-29(27)31)32-13-6-11-28-26(8-5-12-30(28)32)22-33(35(51)52)48-36(53)38(40(44,45)46)16-20-50(21-17-38)25-39(41,42)43/h3-6,8-13,23,33H,7,14-22,24-25H2,1-2H3,(H,48,53)(H,51,52)/t33-/m0/s1
InChIKeyCXDJKFLCRFLOIH-XIFFEERXSA-N
MW742.81 g/mol
LogP8.39
Rot. Bonds9

About (2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170589046) has the molecular formula C40H44F6N4O3 and a molecular weight of 742.81 g/mol. Its IUPAC name is (2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
PubChem CID170589046
Molecular FormulaC40H44F6N4O3
Molecular Weight742.81 g/mol
Exact Mass742.33
IUPAC Name(2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCC1(C)CCCN(Cc2cnc(-c3cccc4c(C[C@H](NC(=O)C5(C(F)(F)F)CCN(CC(F)(F)F)CC5)C(=O)O)cccc34)c3ccccc23)CC1
InChIInChI=1S/C40H44F6N4O3/c1-37(2)14-7-18-49(19-15-37)24-27-23-47-34(31-10-4-3-9-29(27)31)32-13-6-11-28-26(8-5-12-30(28)32)22-33(35(51)52)48-36(53)38(40(44,45)46)16-20-50(21-17-38)25-39(41,42)43/h3-6,8-13,23,33H,7,14-22,24-25H2,1-2H3,(H,48,53)(H,51,52)/t33-/m0/s1
InChIKeyCXDJKFLCRFLOIH-XIFFEERXSA-N
XLogP8.39
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.81
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 170589046) is (2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is CC1(C)CCCN(Cc2cnc(-c3cccc4c(C[C@H](NC(=O)C5(C(F)(F)F)CCN(CC(F)(F)F)CC5)C(=O)O)cccc34)c3ccccc23)CC1.
What is the InChIKey of (2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is CXDJKFLCRFLOIH-XIFFEERXSA-N. The full InChI is InChI=1S/C40H44F6N4O3/c1-37(2)14-7-18-49(19-15-37)24-27-23-47-34(31-10-4-3-9-29(27)31)32-13-6-11-28-26(8-5-12-30(28)32)22-33(35(51)52)48-36(53)38(40(44,45)46)16-20-50(21-17-38)25-39(41,42)43/h3-6,8-13,23,33H,7,14-22,24-25H2,1-2H3,(H,48,53)(H,51,52)/t33-/m0/s1.
What are the key properties of (2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 742.81 g/mol, XLogP of 8.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[4-[(4,4-dimethylazepan-1-yl)methyl]isoquinolin-1-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170589046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).