(2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide

C20H26F6N4O3 — CID 87868281

IUPAC(2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)CN(CC(F)(F)F)[C@@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H26F6N4O3/c1-12(2)9-29(11-19(21,22)23)16(8-27)18(32)28-13-3-4-15(14(7-13)20(24,25)26)30-5-6-33-10-17(30)31/h3-4,7,12,16H,5-6,8-11,27H2,1-2H3,(H,28,32)/t16-/m0/s1
InChIKeyBOCQFKJABVOOMO-INIZCTEOSA-N
MW484.44 g/mol
LogP2.85
Rot. Bonds8

About (2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide

(2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 87868281) has the molecular formula C20H26F6N4O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is (2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide
PubChem CID87868281
Molecular FormulaC20H26F6N4O3
Molecular Weight484.44 g/mol
Exact Mass484.19
IUPAC Name(2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)CN(CC(F)(F)F)[C@@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1
InChIInChI=1S/C20H26F6N4O3/c1-12(2)9-29(11-19(21,22)23)16(8-27)18(32)28-13-3-4-15(14(7-13)20(24,25)26)30-5-6-33-10-17(30)31/h3-4,7,12,16H,5-6,8-11,27H2,1-2H3,(H,28,32)/t16-/m0/s1
InChIKeyBOCQFKJABVOOMO-INIZCTEOSA-N
XLogP2.85
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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-(2,2-difluoroethylamino)-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide
CID 87868894
(2S)-3-amino-2-[ethyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)phenyl]propanamide
CID 87868820
5-chloro-N-[(2S)-2-[cyclobutylmethyl(2-methylpropyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
CID 91235719
(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-N'-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanediamide
CID 87868468
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868332
(2S)-2-[cyclobutyl(2,2-difluoroethyl)amino]-N'-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanediamide
CID 87869023
(2R)-3-amino-2-[cyclopropylmethyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868404
5-chloro-N-[(2R)-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
CID 91148235
(2S)-3-amino-2-[2,2-difluoroethyl(methyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868575
(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-[cyclobutyl(2,2-difluoroethyl)amino]-N-[3-(difluoromethyl)-4-(3-oxomorpholin-4-yl)phenyl]propanamide
CID 87868861

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide (CID 87868281) is (2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide is CC(C)CN(CC(F)(F)F)[C@@H](CN)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is BOCQFKJABVOOMO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26F6N4O3/c1-12(2)9-29(11-19(21,22)23)16(8-27)18(32)28-13-3-4-15(14(7-13)20(24,25)26)30-5-6-33-10-17(30)31/h3-4,7,12,16H,5-6,8-11,27H2,1-2H3,(H,28,32)/t16-/m0/s1.
What are the key properties of (2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide?
(2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 484.44 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-N-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 87868281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).