(4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid

C25H21Cl4F3N4O7 — CID 86608879

IUPAC(4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@H](CCC(=O)O)C(=O)CCN(C(=O)C(Cl)Cl)c1ccnc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20Cl4N4O5.C2HF3O2/c24-13-2-1-3-14(25)21(13)17-11-19(36-30-17)16-10-12(6-8-29-16)31(23(35)22(26)27)9-7-18(32)15(28)4-5-20(33)34;3-2(4,5)1(6)7/h1-3,6,8,10-11,15,22H,4-5,7,9,28H2,(H,33,34);(H,6,7)/t15-;/m1./s1
InChIKeyKFOVBXCOJGCJMW-XFULWGLBSA-N
MW688.27 g/mol
LogP5.63
Rot. Bonds11

About (4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid

(4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 86608879) has the molecular formula C25H21Cl4F3N4O7 and a molecular weight of 688.27 g/mol. Its IUPAC name is (4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid
PubChem CID86608879
Molecular FormulaC25H21Cl4F3N4O7
Molecular Weight688.27 g/mol
Exact Mass686.01
IUPAC Name(4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid
SMILESN[C@H](CCC(=O)O)C(=O)CCN(C(=O)C(Cl)Cl)c1ccnc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H20Cl4N4O5.C2HF3O2/c24-13-2-1-3-14(25)21(13)17-11-19(36-30-17)16-10-12(6-8-29-16)31(23(35)22(26)27)9-7-18(32)15(28)4-5-20(33)34;3-2(4,5)1(6)7/h1-3,6,8,10-11,15,22H,4-5,7,9,28H2,(H,33,34);(H,6,7)/t15-;/m1./s1
InChIKeyKFOVBXCOJGCJMW-XFULWGLBSA-N
XLogP5.63
TPSA176.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.27
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid (CID 86608879) is (4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid is N[C@H](CCC(=O)O)C(=O)CCN(C(=O)C(Cl)Cl)c1ccnc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KFOVBXCOJGCJMW-XFULWGLBSA-N. The full InChI is InChI=1S/C23H20Cl4N4O5.C2HF3O2/c24-13-2-1-3-14(25)21(13)17-11-19(36-30-17)16-10-12(6-8-29-16)31(23(35)22(26)27)9-7-18(32)15(28)4-5-20(33)34;3-2(4,5)1(6)7/h1-3,6,8,10-11,15,22H,4-5,7,9,28H2,(H,33,34);(H,6,7)/t15-;/m1./s1.
What are the key properties of (4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid?
(4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 688.27 g/mol, XLogP of 5.63, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-amino-7-[(2,2-dichloroacetyl)-[2-[3-(2,6-dichlorophenyl)-1,2-oxazol-5-yl]-4-pyridinyl]amino]-5-oxoheptanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86608879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).