N-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

C28H39FN6O4 — CID 155055942

IUPACN-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)NC(C(=O)Nc1ccc(C(C)CC(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C28H39FN6O4/c1-4-22-26(33-39-32-22)28(38)31-25(19-8-6-5-7-9-19)27(37)30-23-11-10-20(17-21(23)29)18(2)16-24(36)35-14-12-34(3)13-15-35/h10-11,17-19,25H,4-9,12-16H2,1-3H3,(H,30,37)(H,31,38)
InChIKeyOBNNAVKLZQIPQO-UHFFFAOYSA-N
MW542.66 g/mol
LogP3.36
Rot. Bonds9

About N-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide

N-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 155055942) has the molecular formula C28H39FN6O4 and a molecular weight of 542.66 g/mol. Its IUPAC name is N-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID155055942
Molecular FormulaC28H39FN6O4
Molecular Weight542.66 g/mol
Exact Mass542.30
IUPAC NameN-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide
SMILESCCc1nonc1C(=O)NC(C(=O)Nc1ccc(C(C)CC(=O)N2CCN(C)CC2)cc1F)C1CCCCC1
InChIInChI=1S/C28H39FN6O4/c1-4-22-26(33-39-32-22)28(38)31-25(19-8-6-5-7-9-19)27(37)30-23-11-10-20(17-21(23)29)18(2)16-24(36)35-14-12-34(3)13-15-35/h10-11,17-19,25H,4-9,12-16H2,1-3H3,(H,30,37)(H,31,38)
InChIKeyOBNNAVKLZQIPQO-UHFFFAOYSA-N
XLogP3.36
TPSA120.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide (CID 155055942) is N-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is CCc1nonc1C(=O)NC(C(=O)Nc1ccc(C(C)CC(=O)N2CCN(C)CC2)cc1F)C1CCCCC1.
What is the InChIKey of N-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is OBNNAVKLZQIPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN6O4/c1-4-22-26(33-39-32-22)28(38)31-25(19-8-6-5-7-9-19)27(37)30-23-11-10-20(17-21(23)29)18(2)16-24(36)35-14-12-34(3)13-15-35/h10-11,17-19,25H,4-9,12-16H2,1-3H3,(H,30,37)(H,31,38).
What are the key properties of N-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide?
N-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 542.66 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyclohexyl-2-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)-4-oxobutan-2-yl]anilino]-2-oxoethyl]-4-ethyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 155055942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).