(2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C36H40F6N4O4 — CID 170409388

IUPAC(2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCc1cc(CN2CCC(C(F)(F)F)CC2)cnc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(C4COC4)CC3)C(=O)O)cccc12
InChIInChI=1S/C36H40F6N4O4/c1-22-16-23(19-45-12-8-25(9-13-45)35(37,38)39)18-43-31(22)29-7-3-5-27-24(4-2-6-28(27)29)17-30(32(47)48)44-33(49)34(36(40,41)42)10-14-46(15-11-34)26-20-50-21-26/h2-7,16,18,25-26,30H,8-15,17,19-21H2,1H3,(H,44,49)(H,47,48)/t30-/m0/s1
InChIKeyONIJBCDMIWPHPD-PMERELPUSA-N
MW706.73 g/mol
LogP6.14
Rot. Bonds9

About (2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170409388) has the molecular formula C36H40F6N4O4 and a molecular weight of 706.73 g/mol. Its IUPAC name is (2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
PubChem CID170409388
Molecular FormulaC36H40F6N4O4
Molecular Weight706.73 g/mol
Exact Mass706.30
IUPAC Name(2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCc1cc(CN2CCC(C(F)(F)F)CC2)cnc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(C4COC4)CC3)C(=O)O)cccc12
InChIInChI=1S/C36H40F6N4O4/c1-22-16-23(19-45-12-8-25(9-13-45)35(37,38)39)18-43-31(22)29-7-3-5-27-24(4-2-6-28(27)29)17-30(32(47)48)44-33(49)34(36(40,41)42)10-14-46(15-11-34)26-20-50-21-26/h2-7,16,18,25-26,30H,8-15,17,19-21H2,1H3,(H,44,49)(H,47,48)/t30-/m0/s1
InChIKeyONIJBCDMIWPHPD-PMERELPUSA-N
XLogP6.14
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.73
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-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-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 170409388) is (2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is Cc1cc(CN2CCC(C(F)(F)F)CC2)cnc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(C4COC4)CC3)C(=O)O)cccc12.
What is the InChIKey of (2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is ONIJBCDMIWPHPD-PMERELPUSA-N. The full InChI is InChI=1S/C36H40F6N4O4/c1-22-16-23(19-45-12-8-25(9-13-45)35(37,38)39)18-43-31(22)29-7-3-5-27-24(4-2-6-28(27)29)17-30(32(47)48)44-33(49)34(36(40,41)42)10-14-46(15-11-34)26-20-50-21-26/h2-7,16,18,25-26,30H,8-15,17,19-21H2,1H3,(H,44,49)(H,47,48)/t30-/m0/s1.
What are the key properties of (2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 706.73 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[3-methyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(oxetan-3-yl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170409388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).