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

C35H40F6N4O4 — CID 170587965

IUPAC(2S)-3-[5-[3-methoxy-5-(2-piperidin-1-ylethyl)-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCOc1cc(CCN2CCCCC2)cnc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C35H40F6N4O4/c1-49-29-19-23(11-16-44-14-3-2-4-15-44)21-42-30(29)27-10-6-8-25-24(7-5-9-26(25)27)20-28(31(46)47)43-32(48)33(35(39,40)41)12-17-45(18-13-33)22-34(36,37)38/h5-10,19,21,28H,2-4,11-18,20,22H2,1H3,(H,43,48)(H,46,47)/t28-/m0/s1
InChIKeyZTQPUJNUDMZTAD-NDEPHWFRSA-N
MW694.72 g/mol
LogP6.26
Rot. Bonds11

About (2S)-3-[5-[3-methoxy-5-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170587965) has the molecular formula C35H40F6N4O4 and a molecular weight of 694.72 g/mol. Its IUPAC name is (2S)-3-[5-[3-methoxy-5-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
PubChem CID170587965
Molecular FormulaC35H40F6N4O4
Molecular Weight694.72 g/mol
Exact Mass694.30
IUPAC Name(2S)-3-[5-[3-methoxy-5-(2-piperidin-1-ylethyl)-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCOc1cc(CCN2CCCCC2)cnc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C35H40F6N4O4/c1-49-29-19-23(11-16-44-14-3-2-4-15-44)21-42-30(29)27-10-6-8-25-24(7-5-9-26(25)27)20-28(31(46)47)43-32(48)33(35(39,40)41)12-17-45(18-13-33)22-34(36,37)38/h5-10,19,21,28H,2-4,11-18,20,22H2,1H3,(H,43,48)(H,46,47)/t28-/m0/s1
InChIKeyZTQPUJNUDMZTAD-NDEPHWFRSA-N
XLogP6.26
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.72
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[5-[3-methoxy-5-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 170587965) is (2S)-3-[5-[3-methoxy-5-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is COc1cc(CCN2CCCCC2)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-(2-piperidin-1-ylethyl)-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is ZTQPUJNUDMZTAD-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H40F6N4O4/c1-49-29-19-23(11-16-44-14-3-2-4-15-44)21-42-30(29)27-10-6-8-25-24(7-5-9-26(25)27)20-28(31(46)47)43-32(48)33(35(39,40)41)12-17-45(18-13-33)22-34(36,37)38/h5-10,19,21,28H,2-4,11-18,20,22H2,1H3,(H,43,48)(H,46,47)/t28-/m0/s1.
What are the key properties of (2S)-3-[5-[3-methoxy-5-(2-piperidin-1-ylethyl)-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-(2-piperidin-1-ylethyl)-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 694.72 g/mol, XLogP of 6.26, 11 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-(2-piperidin-1-ylethyl)-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170587965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).