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

C23H35FN4O2 — CID 11931772

IUPAC(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)N1CCN(CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C23H35FN4O2/c1-16-6-4-9-21(17(16)2)26-23(30)18(3)28-12-10-27(11-13-28)15-22(29)25-20-8-5-7-19(24)14-20/h5,7-8,14,16-18,21H,4,6,9-13,15H2,1-3H3,(H,25,29)(H,26,30)/t16-,17+,18+,21+/m0/s1
InChIKeyPFKCDVGCKCVWLV-XKGFGPFHSA-N
MW418.56 g/mol
LogP2.71
Rot. Bonds6

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

(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide (PubChem CID 11931772) has the molecular formula C23H35FN4O2 and a molecular weight of 418.56 g/mol. Its IUPAC name is (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
PubChem CID11931772
Molecular FormulaC23H35FN4O2
Molecular Weight418.56 g/mol
Exact Mass418.27
IUPAC Name(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)N1CCN(CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C23H35FN4O2/c1-16-6-4-9-21(17(16)2)26-23(30)18(3)28-12-10-27(11-13-28)15-22(29)25-20-8-5-7-19(24)14-20/h5,7-8,14,16-18,21H,4,6,9-13,15H2,1-3H3,(H,25,29)(H,26,30)/t16-,17+,18+,21+/m0/s1
InChIKeyPFKCDVGCKCVWLV-XKGFGPFHSA-N
XLogP2.71
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 11933587
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 11933591
(2R)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932124
(2R)-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9433613
2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9433625
2-[4-[2-(3-ethylanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 55841889
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]propanamide
CID 11934112
2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2,3-dimethylcyclohexyl)propanamide
CID 55411006
N-(2,3-dimethylcyclohexyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 45281380
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 11932440
N-cyclopropyl-2-[4-[1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 46681642
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9250651

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The IUPAC name of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide (CID 11931772) is (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)N1CCN(CC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
The InChIKey is PFKCDVGCKCVWLV-XKGFGPFHSA-N. The full InChI is InChI=1S/C23H35FN4O2/c1-16-6-4-9-21(17(16)2)26-23(30)18(3)28-12-10-27(11-13-28)15-22(29)25-20-8-5-7-19(24)14-20/h5,7-8,14,16-18,21H,4,6,9-13,15H2,1-3H3,(H,25,29)(H,26,30)/t16-,17+,18+,21+/m0/s1.
What are the key properties of (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide?
(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide has a molecular weight of 418.56 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 11931772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).