N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide

C22H29FN4O3 — CID 110165103

IUPACN-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide
SMILESCC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)Cn3ccc4ccc(F)cc43)[C@H]2O)CC1
InChIInChI=1S/C22H29FN4O3/c1-15(28)25-9-11-26(12-10-25)19-4-2-3-18(22(19)30)24-21(29)14-27-8-7-16-5-6-17(23)13-20(16)27/h5-8,13,18-19,22,30H,2-4,9-12,14H2,1H3,(H,24,29)/t18-,19-,22-/m1/s1
InChIKeyUTIDHUAYLKBWFG-WOIUINJBSA-N
MW416.50 g/mol
LogP1.34
Rot. Bonds4

About N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide

N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide (PubChem CID 110165103) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide
PubChem CID110165103
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC NameN-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide
SMILESCC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)Cn3ccc4ccc(F)cc43)[C@H]2O)CC1
InChIInChI=1S/C22H29FN4O3/c1-15(28)25-9-11-26(12-10-25)19-4-2-3-18(22(19)30)24-21(29)14-27-8-7-16-5-6-17(23)13-20(16)27/h5-8,13,18-19,22,30H,2-4,9-12,14H2,1H3,(H,24,29)/t18-,19-,22-/m1/s1
InChIKeyUTIDHUAYLKBWFG-WOIUINJBSA-N
XLogP1.34
TPSA77.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide?
The IUPAC name of N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide (CID 110165103) is N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide.
What is the SMILES notation for N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide?
The canonical SMILES for N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide is CC(=O)N1CCN([C@@H]2CCC[C@@H](NC(=O)Cn3ccc4ccc(F)cc43)[C@H]2O)CC1.
What is the InChIKey of N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide?
The InChIKey is UTIDHUAYLKBWFG-WOIUINJBSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-15(28)25-9-11-26(12-10-25)19-4-2-3-18(22(19)30)24-21(29)14-27-8-7-16-5-6-17(23)13-20(16)27/h5-8,13,18-19,22,30H,2-4,9-12,14H2,1H3,(H,24,29)/t18-,19-,22-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide?
N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide has a molecular weight of 416.50 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-3-(4-acetylpiperazin-1-yl)-2-hydroxycyclohexyl]-2-(6-fluoroindol-1-yl)acetamide is sourced from PubChem (CID 110165103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).