(2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid

C30H29F3N2O5 — CID 168751884

IUPAC(2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)C12CC3CC(CC(O)(C3)C1)C2)c1ccc2cccnc2c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29F3N2O5/c31-30(32,33)21-6-3-17(4-7-21)15-40-24-22(8-5-20-2-1-9-34-23(20)24)26(36)35-25(27(37)38)28-11-18-10-19(12-28)14-29(39,13-18)16-28/h1-9,18-19,25,39H,10-16H2,(H,35,36)(H,37,38)/t18?,19?,25-,28?,29?/m1/s1
InChIKeyZVOGPAPYRCCNHA-IFUBTGAHSA-N
MW554.57 g/mol
LogP5.35
Rot. Bonds7

About (2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid

(2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid (PubChem CID 168751884) has the molecular formula C30H29F3N2O5 and a molecular weight of 554.57 g/mol. Its IUPAC name is (2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid
PubChem CID168751884
Molecular FormulaC30H29F3N2O5
Molecular Weight554.57 g/mol
Exact Mass554.20
IUPAC Name(2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid
SMILESO=C(N[C@H](C(=O)O)C12CC3CC(CC(O)(C3)C1)C2)c1ccc2cccnc2c1OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H29F3N2O5/c31-30(32,33)21-6-3-17(4-7-21)15-40-24-22(8-5-20-2-1-9-34-23(20)24)26(36)35-25(27(37)38)28-11-18-10-19(12-28)14-29(39,13-18)16-28/h1-9,18-19,25,39H,10-16H2,(H,35,36)(H,37,38)/t18?,19?,25-,28?,29?/m1/s1
InChIKeyZVOGPAPYRCCNHA-IFUBTGAHSA-N
XLogP5.35
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid (CID 168751884) is (2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid is O=C(N[C@H](C(=O)O)C12CC3CC(CC(O)(C3)C1)C2)c1ccc2cccnc2c1OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid?
The InChIKey is ZVOGPAPYRCCNHA-IFUBTGAHSA-N. The full InChI is InChI=1S/C30H29F3N2O5/c31-30(32,33)21-6-3-17(4-7-21)15-40-24-22(8-5-20-2-1-9-34-23(20)24)26(36)35-25(27(37)38)28-11-18-10-19(12-28)14-29(39,13-18)16-28/h1-9,18-19,25,39H,10-16H2,(H,35,36)(H,37,38)/t18?,19?,25-,28?,29?/m1/s1.
What are the key properties of (2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid?
(2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid has a molecular weight of 554.57 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid is sourced from PubChem (CID 168751884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).