(2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide

C20H19ClFN3O2 — CID 129434628

IUPAC(2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide
SMILESC[C@H](NC(=O)N1CCO[C@@H](c2ccc(F)c(Cl)c2)C1)c1cccc(C#N)c1
InChIInChI=1S/C20H19ClFN3O2/c1-13(15-4-2-3-14(9-15)11-23)24-20(26)25-7-8-27-19(12-25)16-5-6-18(22)17(21)10-16/h2-6,9-10,13,19H,7-8,12H2,1H3,(H,24,26)/t13-,19+/m0/s1
InChIKeyKUBSBHXLTORJOJ-ORAYPTAESA-N
MW387.84 g/mol
LogP4.19
Rot. Bonds3

About (2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide

(2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide (PubChem CID 129434628) has the molecular formula C20H19ClFN3O2 and a molecular weight of 387.84 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide
PubChem CID129434628
Molecular FormulaC20H19ClFN3O2
Molecular Weight387.84 g/mol
Exact Mass387.11
IUPAC Name(2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide
SMILESC[C@H](NC(=O)N1CCO[C@@H](c2ccc(F)c(Cl)c2)C1)c1cccc(C#N)c1
InChIInChI=1S/C20H19ClFN3O2/c1-13(15-4-2-3-14(9-15)11-23)24-20(26)25-7-8-27-19(12-25)16-5-6-18(22)17(21)10-16/h2-6,9-10,13,19H,7-8,12H2,1H3,(H,24,26)/t13-,19+/m0/s1
InChIKeyKUBSBHXLTORJOJ-ORAYPTAESA-N
XLogP4.19
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(3-chloro-4-fluorophenyl)-N-[(1R)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide
CID 129434626
2-(3-chloro-4-fluorophenyl)-N-[(3-cyanophenyl)methyl]morpholine-4-carboxamide
CID 102555839
(2R)-2-(3-cyanophenyl)-N-methyl-N-propan-2-ylmorpholine-4-carboxamide
CID 124884126
3-amino-1-[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]propan-1-one;hydrochloride
CID 119315236
(2S)-2-amino-1-[(2R)-2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-3,3-dimethylbutan-1-one
CID 99849922
2-amino-1-[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-2-(4-methylphenyl)ethanone
CID 120668188
(2R)-2-(3-chloro-4-fluorophenyl)-N-(pyridin-3-ylmethyl)morpholine-4-carboxamide
CID 129369434
2-(3-chloro-4-fluorophenyl)-N-(pyridin-3-ylmethyl)morpholine-4-carboxamide
CID 119041502
2-amino-1-[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]ethanone;hydrochloride
CID 119315238
(2R)-2-(3-chloro-4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]morpholine-4-carboxamide
CID 129369467
[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-(2-hydroxycyclopentyl)methanone
CID 110015623
[2-(3-chloro-4-fluorophenyl)morpholin-4-yl]-morpholin-2-ylmethanone;hydrochloride
CID 119769231

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide?
The IUPAC name of (2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide (CID 129434628) is (2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide.
What is the SMILES notation for (2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide?
The canonical SMILES for (2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide is C[C@H](NC(=O)N1CCO[C@@H](c2ccc(F)c(Cl)c2)C1)c1cccc(C#N)c1.
What is the InChIKey of (2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide?
The InChIKey is KUBSBHXLTORJOJ-ORAYPTAESA-N. The full InChI is InChI=1S/C20H19ClFN3O2/c1-13(15-4-2-3-14(9-15)11-23)24-20(26)25-7-8-27-19(12-25)16-5-6-18(22)17(21)10-16/h2-6,9-10,13,19H,7-8,12H2,1H3,(H,24,26)/t13-,19+/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide?
(2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide has a molecular weight of 387.84 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-fluorophenyl)-N-[(1S)-1-(3-cyanophenyl)ethyl]morpholine-4-carboxamide is sourced from PubChem (CID 129434628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).