N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide

C22H27FN4O4 — CID 110165098

IUPACN-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide
SMILESCC(=O)N1CCN(C2CCC[C@@H](NC(=O)c3cc(-c4ccccc4F)no3)[C@H]2O)CC1
InChIInChI=1S/C22H27FN4O4/c1-14(28)26-9-11-27(12-10-26)19-8-4-7-17(21(19)29)24-22(30)20-13-18(25-31-20)15-5-2-3-6-16(15)23/h2-3,5-6,13,17,19,21,29H,4,7-12H2,1H3,(H,24,30)/t17-,19?,21-/m1/s1
InChIKeyVAKYGSUIQFGACG-HPKQAEFZSA-N
MW430.48 g/mol
LogP1.66
Rot. Bonds4

About N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide

N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide (PubChem CID 110165098) has the molecular formula C22H27FN4O4 and a molecular weight of 430.48 g/mol. Its IUPAC name is N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide
PubChem CID110165098
Molecular FormulaC22H27FN4O4
Molecular Weight430.48 g/mol
Exact Mass430.20
IUPAC NameN-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide
SMILESCC(=O)N1CCN(C2CCC[C@@H](NC(=O)c3cc(-c4ccccc4F)no3)[C@H]2O)CC1
InChIInChI=1S/C22H27FN4O4/c1-14(28)26-9-11-27(12-10-26)19-8-4-7-17(21(19)29)24-22(30)20-13-18(25-31-20)15-5-2-3-6-16(15)23/h2-3,5-6,13,17,19,21,29H,4,7-12H2,1H3,(H,24,30)/t17-,19?,21-/m1/s1
InChIKeyVAKYGSUIQFGACG-HPKQAEFZSA-N
XLogP1.66
TPSA98.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide (CID 110165098) is N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide is CC(=O)N1CCN(C2CCC[C@@H](NC(=O)c3cc(-c4ccccc4F)no3)[C@H]2O)CC1.
What is the InChIKey of N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide?
The InChIKey is VAKYGSUIQFGACG-HPKQAEFZSA-N. The full InChI is InChI=1S/C22H27FN4O4/c1-14(28)26-9-11-27(12-10-26)19-8-4-7-17(21(19)29)24-22(30)20-13-18(25-31-20)15-5-2-3-6-16(15)23/h2-3,5-6,13,17,19,21,29H,4,7-12H2,1H3,(H,24,30)/t17-,19?,21-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide?
N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide has a molecular weight of 430.48 g/mol, XLogP of 1.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-3-(2-fluorophenyl)-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 110165098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).