(2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid

C20H22F3N3O4 — CID 166552561

IUPAC(2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid
SMILESCOc1cc(N2CCC(C(F)(F)F)CC2)c2ncc(C(=O)N[C@H](C)C(=O)O)cc2c1
InChIInChI=1S/C20H22F3N3O4/c1-11(19(28)29)25-18(27)13-7-12-8-15(30-2)9-16(17(12)24-10-13)26-5-3-14(4-6-26)20(21,22)23/h7-11,14H,3-6H2,1-2H3,(H,25,27)(H,28,29)/t11-/m1/s1
InChIKeyRXJNDLSBOPLINO-LLVKDONJSA-N
MW425.41 g/mol
LogP3.22
Rot. Bonds5

About (2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid

(2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid (PubChem CID 166552561) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is (2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid
PubChem CID166552561
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name(2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid
SMILESCOc1cc(N2CCC(C(F)(F)F)CC2)c2ncc(C(=O)N[C@H](C)C(=O)O)cc2c1
InChIInChI=1S/C20H22F3N3O4/c1-11(19(28)29)25-18(27)13-7-12-8-15(30-2)9-16(17(12)24-10-13)26-5-3-14(4-6-26)20(21,22)23/h7-11,14H,3-6H2,1-2H3,(H,25,27)(H,28,29)/t11-/m1/s1
InChIKeyRXJNDLSBOPLINO-LLVKDONJSA-N
XLogP3.22
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 45488972
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CID 155528603
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CID 155544194
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CID 155562545
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CID 1157566
CID 1157566

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid (CID 166552561) is (2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid is COc1cc(N2CCC(C(F)(F)F)CC2)c2ncc(C(=O)N[C@H](C)C(=O)O)cc2c1.
What is the InChIKey of (2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is RXJNDLSBOPLINO-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-11(19(28)29)25-18(27)13-7-12-8-15(30-2)9-16(17(12)24-10-13)26-5-3-14(4-6-26)20(21,22)23/h7-11,14H,3-6H2,1-2H3,(H,25,27)(H,28,29)/t11-/m1/s1.
What are the key properties of (2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid?
(2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 425.41 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-methoxy-8-[4-(trifluoromethyl)piperidin-1-yl]quinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 166552561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).