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

C36H42F6N4O4 — CID 170587256

IUPAC(2S)-3-[5-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(C)Oc1cc(CN2CCCCC2)cnc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C36H42F6N4O4/c1-23(2)50-30-18-24(21-45-14-4-3-5-15-45)20-43-31(30)28-11-7-9-26-25(8-6-10-27(26)28)19-29(32(47)48)44-33(49)34(36(40,41)42)12-16-46(17-13-34)22-35(37,38)39/h6-11,18,20,23,29H,3-5,12-17,19,21-22H2,1-2H3,(H,44,49)(H,47,48)/t29-/m0/s1
InChIKeyDQMNRAADGNCGLS-LJAQVGFWSA-N
MW708.74 g/mol
LogP6.99
Rot. Bonds11

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

(2S)-3-[5-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (PubChem CID 170587256) has the molecular formula C36H42F6N4O4 and a molecular weight of 708.74 g/mol. Its IUPAC name is (2S)-3-[5-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-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-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
PubChem CID170587256
Molecular FormulaC36H42F6N4O4
Molecular Weight708.74 g/mol
Exact Mass708.31
IUPAC Name(2S)-3-[5-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid
SMILESCC(C)Oc1cc(CN2CCCCC2)cnc1-c1cccc2c(C[C@H](NC(=O)C3(C(F)(F)F)CCN(CC(F)(F)F)CC3)C(=O)O)cccc12
InChIInChI=1S/C36H42F6N4O4/c1-23(2)50-30-18-24(21-45-14-4-3-5-15-45)20-43-31(30)28-11-7-9-26-25(8-6-10-27(26)28)19-29(32(47)48)44-33(49)34(36(40,41)42)12-16-46(17-13-34)22-35(37,38)39/h6-11,18,20,23,29H,3-5,12-17,19,21-22H2,1-2H3,(H,44,49)(H,47,48)/t29-/m0/s1
InChIKeyDQMNRAADGNCGLS-LJAQVGFWSA-N
XLogP6.99
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.74
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-[5-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-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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Related Compounds

CID 146615314
CID 146615314
CID 170409388
CID 170409388
CID 170587269
CID 170587269
CID 170587347
CID 170587347
CID 170587552
CID 170587552
CID 170587646
CID 170587646
CID 170587939
CID 170587939
CID 170587965
CID 170587965
CID 170587971
CID 170587971
CID 170588111
CID 170588111
CID 170588409
CID 170588409
CID 170588460
CID 170588460

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-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-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid (CID 170587256) is (2S)-3-[5-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-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-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-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-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is CC(C)Oc1cc(CN2CCCCC2)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-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
The InChIKey is DQMNRAADGNCGLS-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H42F6N4O4/c1-23(2)50-30-18-24(21-45-14-4-3-5-15-45)20-43-31(30)28-11-7-9-26-25(8-6-10-27(26)28)19-29(32(47)48)44-33(49)34(36(40,41)42)12-16-46(17-13-34)22-35(37,38)39/h6-11,18,20,23,29H,3-5,12-17,19,21-22H2,1-2H3,(H,44,49)(H,47,48)/t29-/m0/s1.
What are the key properties of (2S)-3-[5-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid?
(2S)-3-[5-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid has a molecular weight of 708.74 g/mol, XLogP of 6.99, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-[5-(piperidin-1-ylmethyl)-3-propan-2-yloxy-2-pyridinyl]naphthalen-1-yl]-2-[[1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)piperidine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 170587256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).