(2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid

C25H18F7NO5 — CID 168751637

IUPAC(2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid
SMILESO=C(N[C@H](C(=O)O)C1(C(F)(F)F)CC1)c1ccc2ccc(F)cc2c1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H18F7NO5/c26-15-5-3-14-4-8-17(21(34)33-20(22(35)36)23(9-10-23)24(27,28)29)19(18(14)11-15)37-12-13-1-6-16(7-2-13)38-25(30,31)32/h1-8,11,20H,9-10,12H2,(H,33,34)(H,35,36)/t20-/m1/s1
InChIKeyYGZXORUKWZREMC-HXUWFJFHSA-N
MW545.41 g/mol
LogP5.98
Rot. Bonds8

About (2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid

(2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid (PubChem CID 168751637) has the molecular formula C25H18F7NO5 and a molecular weight of 545.41 g/mol. Its IUPAC name is (2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid
PubChem CID168751637
Molecular FormulaC25H18F7NO5
Molecular Weight545.41 g/mol
Exact Mass545.11
IUPAC Name(2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid
SMILESO=C(N[C@H](C(=O)O)C1(C(F)(F)F)CC1)c1ccc2ccc(F)cc2c1OCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C25H18F7NO5/c26-15-5-3-14-4-8-17(21(34)33-20(22(35)36)23(9-10-23)24(27,28)29)19(18(14)11-15)37-12-13-1-6-16(7-2-13)38-25(30,31)32/h1-8,11,20H,9-10,12H2,(H,33,34)(H,35,36)/t20-/m1/s1
InChIKeyYGZXORUKWZREMC-HXUWFJFHSA-N
XLogP5.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.41
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[6-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-(3-hydroxy-1-adamantyl)acetic acid
CID 168751883
(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
(2S)-2-[[3-chloro-5-[[4-(trifluoromethoxy)phenyl]methoxy]isoquinoline-6-carbonyl]amino]-3,3-dimethylpentanoic acid
CID 168751601
methyl (2S)-2-[[7-chloro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-cyclohexylacetate
CID 168751677
(2S)-3,3-dimethyl-2-[[8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]butanoic acid
CID 168751627
(2S)-2-[[2-(hydroxymethyl)-8-[[4-(trifluoromethoxy)phenyl]methoxy]quinoline-7-carbonyl]amino]-3,3-dimethylpentanoic acid
CID 168751715
N-cyclobutyl-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carboxamide;formic acid
CID 174532511
(2R)-3-cyclopentylsulfanyl-2-[[6-fluoro-1-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-3-methylbutanoic acid
CID 168751813
(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751650
(2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 156751362
(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 71422155

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid?
The IUPAC name of (2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid (CID 168751637) is (2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid.
What is the SMILES notation for (2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid?
The canonical SMILES for (2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid is O=C(N[C@H](C(=O)O)C1(C(F)(F)F)CC1)c1ccc2ccc(F)cc2c1OCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid?
The InChIKey is YGZXORUKWZREMC-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H18F7NO5/c26-15-5-3-14-4-8-17(21(34)33-20(22(35)36)23(9-10-23)24(27,28)29)19(18(14)11-15)37-12-13-1-6-16(7-2-13)38-25(30,31)32/h1-8,11,20H,9-10,12H2,(H,33,34)(H,35,36)/t20-/m1/s1.
What are the key properties of (2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid?
(2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid has a molecular weight of 545.41 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-fluoro-1-[[4-(trifluoromethoxy)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-[1-(trifluoromethyl)cyclopropyl]acetic acid is sourced from PubChem (CID 168751637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).