(2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid

C26H18F5N3O5 — CID 170587298

IUPAC(2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
SMILESCn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(C(F)(F)F)cc4F)C(=O)O)cccc23)c1=O
InChIInChI=1S/C26H18F5N3O5/c1-33-9-8-21(35)34(25(33)39)20-7-3-5-15-13(4-2-6-16(15)20)10-19(24(37)38)32-23(36)22-17(27)11-14(12-18(22)28)26(29,30)31/h2-9,11-12,19H,10H2,1H3,(H,32,36)(H,37,38)/t19-/m0/s1
InChIKeyKMUGFFBFJIESTH-IBGZPJMESA-N
MW547.44 g/mol
LogP3.41
Rot. Bonds6

About (2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid

(2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid (PubChem CID 170587298) has the molecular formula C26H18F5N3O5 and a molecular weight of 547.44 g/mol. Its IUPAC name is (2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
PubChem CID170587298
Molecular FormulaC26H18F5N3O5
Molecular Weight547.44 g/mol
Exact Mass547.12
IUPAC Name(2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
SMILESCn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(C(F)(F)F)cc4F)C(=O)O)cccc23)c1=O
InChIInChI=1S/C26H18F5N3O5/c1-33-9-8-21(35)34(25(33)39)20-7-3-5-15-13(4-2-6-16(15)20)10-19(24(37)38)32-23(36)22-17(27)11-14(12-18(22)28)26(29,30)31/h2-9,11-12,19H,10H2,1H3,(H,32,36)(H,37,38)/t19-/m0/s1
InChIKeyKMUGFFBFJIESTH-IBGZPJMESA-N
XLogP3.41
TPSA110.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid (CID 170587298) is (2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid is Cn1ccc(=O)n(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(C(F)(F)F)cc4F)C(=O)O)cccc23)c1=O.
What is the InChIKey of (2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
The InChIKey is KMUGFFBFJIESTH-IBGZPJMESA-N. The full InChI is InChI=1S/C26H18F5N3O5/c1-33-9-8-21(35)34(25(33)39)20-7-3-5-15-13(4-2-6-16(15)20)10-19(24(37)38)32-23(36)22-17(27)11-14(12-18(22)28)26(29,30)31/h2-9,11-12,19H,10H2,1H3,(H,32,36)(H,37,38)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid?
(2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid has a molecular weight of 547.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-difluoro-4-(trifluoromethyl)benzoyl]amino]-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).