(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide

C21H31FN2O2 — CID 99844709

IUPAC(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)N1CCO[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H31FN2O2/c1-14-5-4-6-19(15(14)2)23-21(25)16(3)24-11-12-26-20(13-24)17-7-9-18(22)10-8-17/h7-10,14-16,19-20H,4-6,11-13H2,1-3H3,(H,23,25)/t14-,15+,16+,19-,20-/m1/s1
InChIKeyPNKNKOHTAWTGAW-OPOMMLRYSA-N
MW362.49 g/mol
LogP3.53
Rot. Bonds4

About (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide

(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide (PubChem CID 99844709) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide
PubChem CID99844709
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)N1CCO[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H31FN2O2/c1-14-5-4-6-19(15(14)2)23-21(25)16(3)24-11-12-26-20(13-24)17-7-9-18(22)10-8-17/h7-10,14-16,19-20H,4-6,11-13H2,1-3H3,(H,23,25)/t14-,15+,16+,19-,20-/m1/s1
InChIKeyPNKNKOHTAWTGAW-OPOMMLRYSA-N
XLogP3.53
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide
CID 99844711
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 11927997
N-(2,4-difluorophenyl)-2-[2-(4-fluorophenyl)morpholin-4-yl]propanamide
CID 46571268
2-[2-(4-fluorophenyl)morpholin-4-yl]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 46571508
N-(2,3-dimethylcyclohexyl)-2-[4-(4-hydroxyphenyl)piperidin-1-yl]propanamide
CID 42935438
(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
2-[2-(4-fluorophenyl)morpholin-4-yl]-N-(2-methylcyclohexyl)acetamide
CID 42949577
N-(3-cyanophenyl)-2-[2-(4-fluorophenyl)morpholin-4-yl]propanamide
CID 55565458
N-(3-chloro-4-methoxyphenyl)-2-[2-(4-fluorophenyl)morpholin-4-yl]propanamide
CID 46571270
(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-fluorophenyl)sulfanylpropanamide
CID 100846391
2-[2-(4-fluorophenyl)morpholin-4-yl]-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 46571507

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide?
The IUPAC name of (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide (CID 99844709) is (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide.
What is the SMILES notation for (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide?
The canonical SMILES for (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)[C@H](C)N1CCO[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide?
The InChIKey is PNKNKOHTAWTGAW-OPOMMLRYSA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-14-5-4-6-19(15(14)2)23-21(25)16(3)24-11-12-26-20(13-24)17-7-9-18(22)10-8-17/h7-10,14-16,19-20H,4-6,11-13H2,1-3H3,(H,23,25)/t14-,15+,16+,19-,20-/m1/s1.
What are the key properties of (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide?
(2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide has a molecular weight of 362.49 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]propanamide is sourced from PubChem (CID 99844709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).