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

C35H38F8N4O4 — CID 170587646

IUPAC(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid
SMILESCOc1cc(CN2CCC(C(F)(F)F)CC2)cnc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C35H38F8N4O4/c1-51-28-16-21(19-46-12-8-23(9-13-46)34(38,39)40)18-44-30(28)26-7-3-5-24-22(4-2-6-25(24)26)17-27(31(48)49)45-32(50)33(35(41,42)43)10-14-47(15-11-33)20-29(36)37/h2-7,16,18,23,27,29H,8-15,17,19-20H2,1H3,(H,45,50)(H,48,49)/t27-/m0/s1
InChIKeyAFXBIGBMNAHYKN-MHZLTWQESA-N
MW730.70 g/mol
LogP6.71
Rot. Bonds11

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

(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid (PubChem CID 170587646) has the molecular formula C35H38F8N4O4 and a molecular weight of 730.70 g/mol. Its IUPAC name is (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid
PubChem CID170587646
Molecular FormulaC35H38F8N4O4
Molecular Weight730.70 g/mol
Exact Mass730.28
IUPAC Name(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid
SMILESCOc1cc(CN2CCC(C(F)(F)F)CC2)cnc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C35H38F8N4O4/c1-51-28-16-21(19-46-12-8-23(9-13-46)34(38,39)40)18-44-30(28)26-7-3-5-24-22(4-2-6-25(24)26)17-27(31(48)49)45-32(50)33(35(41,42)43)10-14-47(15-11-33)20-29(36)37/h2-7,16,18,23,27,29H,8-15,17,19-20H2,1H3,(H,45,50)(H,48,49)/t27-/m0/s1
InChIKeyAFXBIGBMNAHYKN-MHZLTWQESA-N
XLogP6.71
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.70
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]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-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid (CID 170587646) is (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid is COc1cc(CN2CCC(C(F)(F)F)CC2)cnc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)F)CC3)C(=O)O)cccc12.
What is the InChIKey of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid?
The InChIKey is AFXBIGBMNAHYKN-MHZLTWQESA-N. The full InChI is InChI=1S/C35H38F8N4O4/c1-51-28-16-21(19-46-12-8-23(9-13-46)34(38,39)40)18-44-30(28)26-7-3-5-24-22(4-2-6-25(24)26)17-27(31(48)49)45-32(50)33(35(41,42)43)10-14-47(15-11-33)20-29(36)37/h2-7,16,18,23,27,29H,8-15,17,19-20H2,1H3,(H,45,50)(H,48,49)/t27-/m0/s1.
What are the key properties of (2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[1-(2,2-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid has a molecular weight of 730.70 g/mol, XLogP of 6.71, 11 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-difluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).