(2S)-3-[5-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

C38H40F6N4O4 — CID 170588639

IUPAC(2S)-3-[5-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCOc1cc(CN2CCCCC2)c2cccnc2c1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C38H40F6N4O4/c1-52-31-21-25(22-47-16-3-2-4-17-47)27-12-7-15-45-33(27)32(31)29-11-6-9-26-24(8-5-10-28(26)29)20-30(34(49)50)46-35(51)36(38(42,43)44)13-18-48(19-14-36)23-37(39,40)41/h5-12,15,21,30H,2-4,13-14,16-20,22-23H2,1H3,(H,46,51)(H,49,50)/t30-/m0/s1
InChIKeyQPAQTZDBLTUPER-PMERELPUSA-N
MW730.75 g/mol
LogP7.37
Rot. Bonds10

About (2S)-3-[5-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid

(2S)-3-[5-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170588639) has the molecular formula C38H40F6N4O4 and a molecular weight of 730.75 g/mol. Its IUPAC name is (2S)-3-[5-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[5-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
PubChem CID170588639
Molecular FormulaC38H40F6N4O4
Molecular Weight730.75 g/mol
Exact Mass730.30
IUPAC Name(2S)-3-[5-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCOc1cc(CN2CCCCC2)c2cccnc2c1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C38H40F6N4O4/c1-52-31-21-25(22-47-16-3-2-4-17-47)27-12-7-15-45-33(27)32(31)29-11-6-9-26-24(8-5-10-28(26)29)20-30(34(49)50)46-35(51)36(38(42,43)44)13-18-48(19-14-36)23-37(39,40)41/h5-12,15,21,30H,2-4,13-14,16-20,22-23H2,1H3,(H,46,51)(H,49,50)/t30-/m0/s1
InChIKeyQPAQTZDBLTUPER-PMERELPUSA-N
XLogP7.37
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.75
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[5-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]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-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[5-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 170588639) is (2S)-3-[5-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]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-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[5-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is COc1cc(CN2CCCCC2)c2cccnc2c1-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-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is QPAQTZDBLTUPER-PMERELPUSA-N. The full InChI is InChI=1S/C38H40F6N4O4/c1-52-31-21-25(22-47-16-3-2-4-17-47)27-12-7-15-45-33(27)32(31)29-11-6-9-26-24(8-5-10-28(26)29)20-30(34(49)50)46-35(51)36(38(42,43)44)13-18-48(19-14-36)23-37(39,40)41/h5-12,15,21,30H,2-4,13-14,16-20,22-23H2,1H3,(H,46,51)(H,49,50)/t30-/m0/s1.
What are the key properties of (2S)-3-[5-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[5-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 730.75 g/mol, XLogP of 7.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[7-methoxy-5-(piperidin-1-ylmethyl)quinolin-8-yl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170588639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).