(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide

C20H25F3N4O4 — CID 87869136

IUPAC(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
SMILESNC(=O)[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1)N(CC(F)F)CC1CCC1
InChIInChI=1S/C20H25F3N4O4/c21-14-8-13(4-5-15(14)27-6-7-31-11-17(27)28)25-20(30)18(19(24)29)26(10-16(22)23)9-12-2-1-3-12/h4-5,8,12,16,18H,1-3,6-7,9-11H2,(H2,24,29)(H,25,30)/t18-/m0/s1
InChIKeyOZQLEUJRESOEGL-SFHVURJKSA-N
MW442.44 g/mol
LogP1.35
Rot. Bonds9

About (2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide

(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide (PubChem CID 87869136) has the molecular formula C20H25F3N4O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is (2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide.

Molecular Properties

Compound Name(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
PubChem CID87869136
Molecular FormulaC20H25F3N4O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC Name(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
SMILESNC(=O)[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1)N(CC(F)F)CC1CCC1
InChIInChI=1S/C20H25F3N4O4/c21-14-8-13(4-5-15(14)27-6-7-31-11-17(27)28)25-20(30)18(19(24)29)26(10-16(22)23)9-12-2-1-3-12/h4-5,8,12,16,18H,1-3,6-7,9-11H2,(H2,24,29)(H,25,30)/t18-/m0/s1
InChIKeyOZQLEUJRESOEGL-SFHVURJKSA-N
XLogP1.35
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868332
(2S)-2-[2,2-difluoroethyl(2,2-dimethylpropyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869030
(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869026
(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868468
(2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868846
(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide
CID 87869023
(2R)-3-amino-2-[2,2-difluoroethyl(2-methylpropyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868494
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868404
(2S)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87869022
(2S)-3-amino-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868697
5-chloro-N-[(2S)-2-[cyclobutylmethyl(cyclopropyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 91351020
5-chloro-N-[(2S)-2-[cyclobutyl(cyclobutylmethyl)amino]-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxopropyl]thiophene-2-carboxamide
CID 140517696

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The IUPAC name of (2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide (CID 87869136) is (2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide.
What is the SMILES notation for (2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The canonical SMILES for (2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide is NC(=O)[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1)N(CC(F)F)CC1CCC1.
What is the InChIKey of (2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
The InChIKey is OZQLEUJRESOEGL-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25F3N4O4/c21-14-8-13(4-5-15(14)27-6-7-31-11-17(27)28)25-20(30)18(19(24)29)26(10-16(22)23)9-12-2-1-3-12/h4-5,8,12,16,18H,1-3,6-7,9-11H2,(H2,24,29)(H,25,30)/t18-/m0/s1.
What are the key properties of (2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide?
(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide has a molecular weight of 442.44 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide is sourced from PubChem (CID 87869136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).