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

C37H35F9N4O4 — CID 177291907

IUPAC(2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid
SMILESO=C(O)[C@H](Cc1cccc2c(-c3ncc(CN4CCOC(C(F)(F)F)C4)c4ccccc34)cccc12)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C37H35F9N4O4/c38-35(39,40)21-49-13-11-34(12-14-49,37(44,45)46)33(53)48-29(32(51)52)17-22-5-3-9-26-24(22)8-4-10-28(26)31-27-7-2-1-6-25(27)23(18-47-31)19-50-15-16-54-30(20-50)36(41,42)43/h1-10,18,29-30H,11-17,19-21H2,(H,48,53)(H,51,52)/t29-,30?/m0/s1
InChIKeyHELHGQNHFVDAFR-UFXYQILXSA-N
MW770.69 g/mol
LogP7.14
Rot. Bonds9

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

(2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid (PubChem CID 177291907) has the molecular formula C37H35F9N4O4 and a molecular weight of 770.69 g/mol. Its IUPAC name is (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid
PubChem CID177291907
Molecular FormulaC37H35F9N4O4
Molecular Weight770.69 g/mol
Exact Mass770.25
IUPAC Name(2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid
SMILESO=C(O)[C@H](Cc1cccc2c(-c3ncc(CN4CCOC(C(F)(F)F)C4)c4ccccc34)cccc12)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1
InChIInChI=1S/C37H35F9N4O4/c38-35(39,40)21-49-13-11-34(12-14-49,37(44,45)46)33(53)48-29(32(51)52)17-22-5-3-9-26-24(22)8-4-10-28(26)31-27-7-2-1-6-25(27)23(18-47-31)19-50-15-16-54-30(20-50)36(41,42)43/h1-10,18,29-30H,11-17,19-21H2,(H,48,53)(H,51,52)/t29-,30?/m0/s1
InChIKeyHELHGQNHFVDAFR-UFXYQILXSA-N
XLogP7.14
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.69
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid (CID 177291907) is (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid is O=C(O)[C@H](Cc1cccc2c(-c3ncc(CN4CCOC(C(F)(F)F)C4)c4ccccc34)cccc12)NC(=O)C1(C(F)(F)F)CCN(CC(F)(F)F)CC1.
What is the InChIKey of (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is HELHGQNHFVDAFR-UFXYQILXSA-N. The full InChI is InChI=1S/C37H35F9N4O4/c38-35(39,40)21-49-13-11-34(12-14-49,37(44,45)46)33(53)48-29(32(51)52)17-22-5-3-9-26-24(22)8-4-10-28(26)31-27-7-2-1-6-25(27)23(18-47-31)19-50-15-16-54-30(20-50)36(41,42)43/h1-10,18,29-30H,11-17,19-21H2,(H,48,53)(H,51,52)/t29-,30?/m0/s1.
What are the key properties of (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 770.69 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[4-[[2-(trifluoromethyl)morpholin-4-yl]methyl]isoquinolin-1-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 177291907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).