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

C35H37F9N4O4 — CID 177291982

IUPAC(2S)-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]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)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C35H37F9N4O4/c1-52-28-16-21(19-47-12-8-23(9-13-47)34(39,40)41)18-45-29(28)26-7-3-5-24-22(4-2-6-25(24)26)17-27(30(49)50)46-31(51)32(35(42,43)44)10-14-48(15-11-32)20-33(36,37)38/h2-7,16,18,23,27H,8-15,17,19-20H2,1H3,(H,46,51)(H,49,50)/t27-/m0/s1
InChIKeyVDPZHBIQCZYCBA-MHZLTWQESA-N
MW748.69 g/mol
LogP7.00
Rot. Bonds10

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

(2S)-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 177291982) has the molecular formula C35H37F9N4O4 and a molecular weight of 748.69 g/mol. Its IUPAC name is (2S)-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
PubChem CID177291982
Molecular FormulaC35H37F9N4O4
Molecular Weight748.69 g/mol
Exact Mass748.27
IUPAC Name(2S)-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]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)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C35H37F9N4O4/c1-52-28-16-21(19-47-12-8-23(9-13-47)34(39,40)41)18-45-29(28)26-7-3-5-24-22(4-2-6-25(24)26)17-27(30(49)50)46-31(51)32(35(42,43)44)10-14-48(15-11-32)20-33(36,37)38/h2-7,16,18,23,27H,8-15,17,19-20H2,1H3,(H,46,51)(H,49,50)/t27-/m0/s1
InChIKeyVDPZHBIQCZYCBA-MHZLTWQESA-N
XLogP7.00
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.69
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]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-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 177291982) is (2S)-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]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-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]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)F)CC3)C(=O)O)cccc12.
What is the InChIKey of (2S)-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is VDPZHBIQCZYCBA-MHZLTWQESA-N. The full InChI is InChI=1S/C35H37F9N4O4/c1-52-28-16-21(19-47-12-8-23(9-13-47)34(39,40)41)18-45-29(28)26-7-3-5-24-22(4-2-6-25(24)26)17-27(30(49)50)46-31(51)32(35(42,43)44)10-14-48(15-11-32)20-33(36,37)38/h2-7,16,18,23,27H,8-15,17,19-20H2,1H3,(H,46,51)(H,49,50)/t27-/m0/s1.
What are the key properties of (2S)-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 748.69 g/mol, XLogP of 7.00, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[3-methoxy-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 177291982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).