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

C20H23F5N4O4 — CID 87869023

IUPAC(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide
SMILESNC(=O)[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1)N(CC(F)F)C1CCC1
InChIInChI=1S/C20H23F5N4O4/c21-15(22)9-29(12-2-1-3-12)17(18(26)31)19(32)27-11-4-5-14(13(8-11)20(23,24)25)28-6-7-33-10-16(28)30/h4-5,8,12,15,17H,1-3,6-7,9-10H2,(H2,26,31)(H,27,32)/t17-/m0/s1
InChIKeyIBMSSJIBLXYAMI-KRWDZBQOSA-N
MW478.42 g/mol
LogP1.98
Rot. Bonds8

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

(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 87869023) has the molecular formula C20H23F5N4O4 and a molecular weight of 478.42 g/mol. Its IUPAC name is (2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound Name(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide
PubChem CID87869023
Molecular FormulaC20H23F5N4O4
Molecular Weight478.42 g/mol
Exact Mass478.16
IUPAC Name(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide
SMILESNC(=O)[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1)N(CC(F)F)C1CCC1
InChIInChI=1S/C20H23F5N4O4/c21-15(22)9-29(12-2-1-3-12)17(18(26)31)19(32)27-11-4-5-14(13(8-11)20(23,24)25)28-6-7-33-10-16(28)30/h4-5,8,12,15,17H,1-3,6-7,9-10H2,(H2,26,31)(H,27,32)/t17-/m0/s1
InChIKeyIBMSSJIBLXYAMI-KRWDZBQOSA-N
XLogP1.98
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 51.98
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

(2S)-2-[cyclobutylmethyl(2,2-difluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869136
(2S)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868861
(2R)-3-amino-2-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide
CID 87868894
(2S)-2-[bis(2,2-difluoroethyl)amino]-N'-[3-(difluoromethoxy)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868846
(2R)-2-[2,2-difluoroethyl(methyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869026
(2R)-2-[cyclopropyl(2,2-difluoroethyl)amino]-N'-[2-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869027
(2S)-2-[2,2-difluoroethyl(2,2-dimethylpropyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87869030
(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868468
(2R)-3-amino-2-[cyclobutyl(2,2-difluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868795
5-chloro-N-[(2R)-2-[cyclobutyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 91198518
(2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide
CID 87868281
5-chloro-N-[(2R)-2-[cyclobutyl(cyclopropylmethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 140517707

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of (2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide (CID 87869023) is (2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for (2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for (2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide is NC(=O)[C@@H](C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1)N(CC(F)F)C1CCC1.
What is the InChIKey of (2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is IBMSSJIBLXYAMI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23F5N4O4/c21-15(22)9-29(12-2-1-3-12)17(18(26)31)19(32)27-11-4-5-14(13(8-11)20(23,24)25)28-6-7-33-10-16(28)30/h4-5,8,12,15,17H,1-3,6-7,9-10H2,(H2,26,31)(H,27,32)/t17-/m0/s1.
What are the key properties of (2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide?
(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 478.42 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 87869023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).