N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide

C22H33FN4O2 — CID 11932440

IUPACN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C22H33FN4O2/c1-16-4-3-5-20(17(16)2)25-22(29)15-27-12-10-26(11-13-27)14-21(28)24-19-8-6-18(23)7-9-19/h6-9,16-17,20H,3-5,10-15H2,1-2H3,(H,24,28)(H,25,29)/t16-,17+,20+/m0/s1
InChIKeyOUMVVLHHWMHDSO-SQGPQFPESA-N
MW404.53 g/mol
LogP2.32
Rot. Bonds6

About N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide

N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide (PubChem CID 11932440) has the molecular formula C22H33FN4O2 and a molecular weight of 404.53 g/mol. Its IUPAC name is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
PubChem CID11932440
Molecular FormulaC22H33FN4O2
Molecular Weight404.53 g/mol
Exact Mass404.26
IUPAC NameN-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C22H33FN4O2/c1-16-4-3-5-20(17(16)2)25-22(29)15-27-12-10-26(11-13-27)14-21(28)24-19-8-6-18(23)7-9-19/h6-9,16-17,20H,3-5,10-15H2,1-2H3,(H,24,28)(H,25,29)/t16-,17+,20+/m0/s1
InChIKeyOUMVVLHHWMHDSO-SQGPQFPESA-N
XLogP2.32
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide with MolForge

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Related Compounds

N-(2,3-dimethylcyclohexyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 45281380
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 8719210
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 11933591
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 11933587
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 11932212
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 11938350
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylcyclohexyl)acetamide
CID 45281379
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 30724296
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 27150875
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 9434265
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[4-(2-fluorophenyl)piperazin-1-yl]acetamide
CID 98750819
2-(4-benzylpiperazin-1-yl)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11934678

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide (CID 11932440) is N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)CN1CCN(CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide?
The InChIKey is OUMVVLHHWMHDSO-SQGPQFPESA-N. The full InChI is InChI=1S/C22H33FN4O2/c1-16-4-3-5-20(17(16)2)25-22(29)15-27-12-10-26(11-13-27)14-21(28)24-19-8-6-18(23)7-9-19/h6-9,16-17,20H,3-5,10-15H2,1-2H3,(H,24,28)(H,25,29)/t16-,17+,20+/m0/s1.
What are the key properties of N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide?
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide has a molecular weight of 404.53 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 11932440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).