(2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

C36H34F7N3O4 — CID 170587232

IUPAC(2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC5(F)CCC5)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C36H34F7N3O4/c1-45-27-12-3-2-8-25(27)29(35(38,39)40)28(30(45)47)24-11-5-9-22-21(7-4-10-23(22)24)19-26(31(48)49)44-32(50)34(36(41,42)43)15-17-46(18-16-34)20-33(37)13-6-14-33/h2-5,7-12,26H,6,13-20H2,1H3,(H,44,50)(H,48,49)/t26-/m0/s1
InChIKeyHSWWSLBEDCSJOS-SANMLTNESA-N
MW705.67 g/mol
LogP7.03
Rot. Bonds8

About (2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

(2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587232) has the molecular formula C36H34F7N3O4 and a molecular weight of 705.67 g/mol. Its IUPAC name is (2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID170587232
Molecular FormulaC36H34F7N3O4
Molecular Weight705.67 g/mol
Exact Mass705.24
IUPAC Name(2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC5(F)CCC5)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C36H34F7N3O4/c1-45-27-12-3-2-8-25(27)29(35(38,39)40)28(30(45)47)24-11-5-9-22-21(7-4-10-23(22)24)19-26(31(48)49)44-32(50)34(36(41,42)43)15-17-46(18-16-34)20-33(37)13-6-14-33/h2-5,7-12,26H,6,13-20H2,1H3,(H,44,50)(H,48,49)/t26-/m0/s1
InChIKeyHSWWSLBEDCSJOS-SANMLTNESA-N
XLogP7.03
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.67
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170587232) is (2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)C4(C(F)(F)F)CCN(CC5(F)CCC5)CC4)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is HSWWSLBEDCSJOS-SANMLTNESA-N. The full InChI is InChI=1S/C36H34F7N3O4/c1-45-27-12-3-2-8-25(27)29(35(38,39)40)28(30(45)47)24-11-5-9-22-21(7-4-10-23(22)24)19-26(31(48)49)44-32(50)34(36(41,42)43)15-17-46(18-16-34)20-33(37)13-6-14-33/h2-5,7-12,26H,6,13-20H2,1H3,(H,44,50)(H,48,49)/t26-/m0/s1.
What are the key properties of (2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 705.67 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[(1-fluorocyclobutyl)methyl]-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).