(2S)-3-[5-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C41H44F6N4O5 — CID 170587939

IUPAC(2S)-3-[5-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCOc1ccc(CN2CCC(c3ccncc3)CC2)c(OC)c1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C41H44F6N4O5/c1-55-34-10-9-29(24-50-19-13-27(14-20-50)26-11-17-48-18-12-26)36(56-2)35(34)32-8-4-6-30-28(5-3-7-31(30)32)23-33(37(52)53)49-38(54)39(41(45,46)47)15-21-51(22-16-39)25-40(42,43)44/h3-12,17-18,27,33H,13-16,19-25H2,1-2H3,(H,49,54)(H,52,53)/t33-/m0/s1
InChIKeyXZDPBKZJLBJSAX-XIFFEERXSA-N
MW786.81 g/mol
LogP7.62
Rot. Bonds12

About (2S)-3-[5-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170587939) has the molecular formula C41H44F6N4O5 and a molecular weight of 786.81 g/mol. Its IUPAC name is (2S)-3-[5-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
PubChem CID170587939
Molecular FormulaC41H44F6N4O5
Molecular Weight786.81 g/mol
Exact Mass786.32
IUPAC Name(2S)-3-[5-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCOc1ccc(CN2CCC(c3ccncc3)CC2)c(OC)c1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C41H44F6N4O5/c1-55-34-10-9-29(24-50-19-13-27(14-20-50)26-11-17-48-18-12-26)36(56-2)35(34)32-8-4-6-30-28(5-3-7-31(30)32)23-33(37(52)53)49-38(54)39(41(45,46)47)15-21-51(22-16-39)25-40(42,43)44/h3-12,17-18,27,33H,13-16,19-25H2,1-2H3,(H,49,54)(H,52,53)/t33-/m0/s1
InChIKeyXZDPBKZJLBJSAX-XIFFEERXSA-N
XLogP7.62
TPSA104.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.81
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[5-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]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-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 170587939) is (2S)-3-[5-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]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-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is COc1ccc(CN2CCC(c3ccncc3)CC2)c(OC)c1-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-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is XZDPBKZJLBJSAX-XIFFEERXSA-N. The full InChI is InChI=1S/C41H44F6N4O5/c1-55-34-10-9-29(24-50-19-13-27(14-20-50)26-11-17-48-18-12-26)36(56-2)35(34)32-8-4-6-30-28(5-3-7-31(30)32)23-33(37(52)53)49-38(54)39(41(45,46)47)15-21-51(22-16-39)25-40(42,43)44/h3-12,17-18,27,33H,13-16,19-25H2,1-2H3,(H,49,54)(H,52,53)/t33-/m0/s1.
What are the key properties of (2S)-3-[5-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[5-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 786.81 g/mol, XLogP of 7.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[2,6-dimethoxy-3-[(4-pyridin-4-ylpiperidin-1-yl)methyl]phenyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170587939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).