2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide

C28H23FN6O3 — CID 66674554

IUPAC2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide
SMILESCc1nc(-c2ccc(-c3cnc([C@H](Cc4ccccc4)NC(=O)c4ccc(C(N)=O)cc4F)[nH]3)cc2)no1
InChIInChI=1S/C28H23FN6O3/c1-16-32-26(35-38-16)19-9-7-18(8-10-19)24-15-31-27(33-24)23(13-17-5-3-2-4-6-17)34-28(37)21-12-11-20(25(30)36)14-22(21)29/h2-12,14-15,23H,13H2,1H3,(H2,30,36)(H,31,33)(H,34,37)/t23-/m0/s1
InChIKeyNATZZRTZJNJFNF-QHCPKHFHSA-N
MW510.53 g/mol
LogP4.39
Rot. Bonds8

About 2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide

2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide (PubChem CID 66674554) has the molecular formula C28H23FN6O3 and a molecular weight of 510.53 g/mol. Its IUPAC name is 2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide
PubChem CID66674554
Molecular FormulaC28H23FN6O3
Molecular Weight510.53 g/mol
Exact Mass510.18
IUPAC Name2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide
SMILESCc1nc(-c2ccc(-c3cnc([C@H](Cc4ccccc4)NC(=O)c4ccc(C(N)=O)cc4F)[nH]3)cc2)no1
InChIInChI=1S/C28H23FN6O3/c1-16-32-26(35-38-16)19-9-7-18(8-10-19)24-15-31-27(33-24)23(13-17-5-3-2-4-6-17)34-28(37)21-12-11-20(25(30)36)14-22(21)29/h2-12,14-15,23H,13H2,1H3,(H2,30,36)(H,31,33)(H,34,37)/t23-/m0/s1
InChIKeyNATZZRTZJNJFNF-QHCPKHFHSA-N
XLogP4.39
TPSA139.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.53
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide?
The IUPAC name of 2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide (CID 66674554) is 2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide is Cc1nc(-c2ccc(-c3cnc([C@H](Cc4ccccc4)NC(=O)c4ccc(C(N)=O)cc4F)[nH]3)cc2)no1.
What is the InChIKey of 2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide?
The InChIKey is NATZZRTZJNJFNF-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H23FN6O3/c1-16-32-26(35-38-16)19-9-7-18(8-10-19)24-15-31-27(33-24)23(13-17-5-3-2-4-6-17)34-28(37)21-12-11-20(25(30)36)14-22(21)29/h2-12,14-15,23H,13H2,1H3,(H2,30,36)(H,31,33)(H,34,37)/t23-/m0/s1.
What are the key properties of 2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide?
2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide has a molecular weight of 510.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-N-[(1S)-1-[5-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-imidazol-2-yl]-2-phenylethyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 66674554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).