N-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide

C21H22F3N3O4 — CID 6723634

IUPACN-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(N[C@@H](CO)C(=O)NN1CCOCC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H22F3N3O4/c22-21(23,24)17-7-5-15(6-8-17)14-1-3-16(4-2-14)19(29)25-18(13-28)20(30)26-27-9-11-31-12-10-27/h1-8,18,28H,9-13H2,(H,25,29)(H,26,30)/t18-/m0/s1
InChIKeyVSNPXWNWJFDAOB-SFHVURJKSA-N
MW437.42 g/mol
LogP1.83
Rot. Bonds6

About N-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide

N-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 6723634) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is N-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID6723634
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC NameN-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(N[C@@H](CO)C(=O)NN1CCOCC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H22F3N3O4/c22-21(23,24)17-7-5-15(6-8-17)14-1-3-16(4-2-14)19(29)25-18(13-28)20(30)26-27-9-11-31-12-10-27/h1-8,18,28H,9-13H2,(H,25,29)(H,26,30)/t18-/m0/s1
InChIKeyVSNPXWNWJFDAOB-SFHVURJKSA-N
XLogP1.83
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-hydroxypropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10137967
(S)-N-(2-(3-(2,4-dimethylbenzylamino)-1-morpholino-1-oxopropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 44442563
N-[(2S,3R)-3-hydroxy-1-(methylamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide
CID 155518212
(R)-N-(2-(3-(2,4-dimethylbenzylamino)-1-hydroxypropan-2-ylamino)-2-oxoethyl)-3-(trifluoromethyl)benzamide
CID 10203447
US10882835, Example 20
CID 117865497
N-[(2s,3s)-4,4-Difluoro-3-Hydroxy-1-(Hydroxyamino)-3-Methyl-1-Oxobutan-2-Yl]-4-({4-[(Morpholin-4-Yl)methyl]phenyl}ethynyl)benzamide
CID 87084829
(S)-N-(1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl)-4-(trifluoromethyl)benzamide
CID 24762018
N-(1-morpholin-4-yl-1-phenylpropan-2-yl)-4-(trifluoromethyl)benzamide
CID 4054574
N-(2-morpholino-2-(p-tolyl)ethyl)-3-(trifluoromethyl)benzamide
CID 16813198
N-[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-phenylbenzamide
CID 46878613
N-(2-morpholin-4-yl-2-oxoethyl)-3-[4-(trifluoromethyl)phenyl]benzamide
CID 134800787
N-(2-morpholin-4-yl-2-oxoethyl)-4-[3-(trifluoromethyl)phenyl]benzamide
CID 134801965

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide (CID 6723634) is N-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide is O=C(N[C@@H](CO)C(=O)NN1CCOCC1)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VSNPXWNWJFDAOB-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c22-21(23,24)17-7-5-15(6-8-17)14-1-3-16(4-2-14)19(29)25-18(13-28)20(30)26-27-9-11-31-12-10-27/h1-8,18,28H,9-13H2,(H,25,29)(H,26,30)/t18-/m0/s1.
What are the key properties of N-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide?
N-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 437.42 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-hydroxy-1-(morpholin-4-ylamino)-1-oxopropan-2-yl]-4-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 6723634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).