(2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid

C31H29F4NO6 — CID 168751883

IUPAC(2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid
SMILESO=C(N[C@H](C(=O)O)C12CC3CC(CC(O)(C3)C1)C2)c1ccc2cc(F)ccc2c1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H29F4NO6/c32-21-4-8-23-20(10-21)3-7-24(25(23)41-15-17-1-5-22(6-2-17)42-31(33,34)35)27(37)36-26(28(38)39)29-11-18-9-19(12-29)14-30(40,13-18)16-29/h1-8,10,18-19,26,40H,9,11-16H2,(H,36,37)(H,38,39)/t18?,19?,26-,29?,30?/m1/s1
InChIKeyVZGYDFHQHWILIA-HHPUEVQQSA-N
MW587.57 g/mol
LogP5.97
Rot. Bonds8

About (2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid

(2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid (PubChem CID 168751883) has the molecular formula C31H29F4NO6 and a molecular weight of 587.57 g/mol. Its IUPAC name is (2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid
PubChem CID168751883
Molecular FormulaC31H29F4NO6
Molecular Weight587.57 g/mol
Exact Mass587.19
IUPAC Name(2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid
SMILESO=C(N[C@H](C(=O)O)C12CC3CC(CC(O)(C3)C1)C2)c1ccc2cc(F)ccc2c1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H29F4NO6/c32-21-4-8-23-20(10-21)3-7-24(25(23)41-15-17-1-5-22(6-2-17)42-31(33,34)35)27(37)36-26(28(38)39)29-11-18-9-19(12-29)14-30(40,13-18)16-29/h1-8,10,18-19,26,40H,9,11-16H2,(H,36,37)(H,38,39)/t18?,19?,26-,29?,30?/m1/s1
InChIKeyVZGYDFHQHWILIA-HHPUEVQQSA-N
XLogP5.97
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.57
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid
CID 168751637
(2S)-2-(3-hydroxy-1-adamantyl)-2-[[8-[[4-(trifluoromethyl)phenyl]methoxy]quinoline-7-carbonyl]amino]acetic acid
CID 168751884
(2S)-2-[[7-isocyano-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3,3-dimethylbutanoic acid
CID 168751623
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 168751666
(2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
CID 168751813
(2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid
CID 168751601
(2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid
CID 168751627
N-cyclobutyl-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carboxamide;formic acid
CID 174532511
methyl (2S)-2-[[7-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate
CID 168751677
(2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid
CID 168751715
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(4-fluorophenyl)methoxy]benzamide
CID 7869927
(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751650

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid?
The IUPAC name of (2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid (CID 168751883) is (2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid.
What is the SMILES notation for (2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid?
The canonical SMILES for (2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid is O=C(N[C@H](C(=O)O)C12CC3CC(CC(O)(C3)C1)C2)c1ccc2cc(F)ccc2c1OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid?
The InChIKey is VZGYDFHQHWILIA-HHPUEVQQSA-N. The full InChI is InChI=1S/C31H29F4NO6/c32-21-4-8-23-20(10-21)3-7-24(25(23)41-15-17-1-5-22(6-2-17)42-31(33,34)35)27(37)36-26(28(38)39)29-11-18-9-19(12-29)14-30(40,13-18)16-29/h1-8,10,18-19,26,40H,9,11-16H2,(H,36,37)(H,38,39)/t18?,19?,26-,29?,30?/m1/s1.
What are the key properties of (2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid?
(2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid has a molecular weight of 587.57 g/mol, XLogP of 5.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid is sourced from PubChem (CID 168751883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).