N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide

C24H28F3N3O4 — CID 130180052

IUPACN-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide
SMILESCc1cc(C(C)NC(O)C(F)(F)F)ccc1C(=O)NCC1COCCN1C(=O)c1ccccc1
InChIInChI=1S/C24H28F3N3O4/c1-15-12-18(16(2)29-23(33)24(25,26)27)8-9-20(15)21(31)28-13-19-14-34-11-10-30(19)22(32)17-6-4-3-5-7-17/h3-9,12,16,19,23,29,33H,10-11,13-14H2,1-2H3,(H,28,31)
InChIKeyPTHRINJCLWHRQW-UHFFFAOYSA-N
MW479.50 g/mol
LogP2.80
Rot. Bonds7

About N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide

N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide (PubChem CID 130180052) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide
PubChem CID130180052
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC NameN-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide
SMILESCc1cc(C(C)NC(O)C(F)(F)F)ccc1C(=O)NCC1COCCN1C(=O)c1ccccc1
InChIInChI=1S/C24H28F3N3O4/c1-15-12-18(16(2)29-23(33)24(25,26)27)8-9-20(15)21(31)28-13-19-14-34-11-10-30(19)22(32)17-6-4-3-5-7-17/h3-9,12,16,19,23,29,33H,10-11,13-14H2,1-2H3,(H,28,31)
InChIKeyPTHRINJCLWHRQW-UHFFFAOYSA-N
XLogP2.80
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[(3R)-4-[(Z)-4-amino-2-hydroxybut-2-enoyl]morpholin-3-yl]methyl]-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide
CID 130180462
[3-[[1-(3-methoxyphenyl)ethylamino]methyl]morpholin-4-yl]-phenylmethanone
CID 72680064
tert-butyl 3-(benzamidomethyl)morpholine-4-carboxylate
CID 135183986
N-[[4-(3-chlorobenzoyl)morpholin-3-yl]methyl]-4-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]benzamide
CID 130179814
4-[(3S)-3-(2-methylpropyl)morpholine-4-carbonyl]benzoic acid
CID 124681978
5-[amino-[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]-N-[[4-(2-methyl-2-phenylpropanoyl)morpholin-3-yl]methyl]thiophene-2-carboxamide
CID 130180666
N-[[4-(3,5-difluorobenzoyl)morpholin-3-yl]methyl]-5-[[(2,2-difluoro-1-hydroxypropyl)amino]-(methylamino)methyl]thiophene-2-carboxamide
CID 130180015
N-[[4-(3-methylthiophene-2-carbonyl)morpholin-3-yl]methyl]-5-[[(2,2,2-trifluoro-1-hydroxyethyl)amino]methyl]thiophene-2-carboxamide
CID 130180532
[(3R)-3-(hydroxymethyl)morpholin-4-yl]-phenylmethanone;hydrochloride
CID 118953500
N-[[4-(4-fluorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide
CID 130180214
(3R)-N-methyl-N-phenyl-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxamide
CID 140912939
N-[[4-(4-chlorobenzoyl)morpholin-3-yl]methyl]-4-(N'-methylcarbamimidoyl)benzamide
CID 130179943

Frequently Asked Questions

What is the IUPAC name of N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide?
The IUPAC name of N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide (CID 130180052) is N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide.
What is the SMILES notation for N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide?
The canonical SMILES for N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide is Cc1cc(C(C)NC(O)C(F)(F)F)ccc1C(=O)NCC1COCCN1C(=O)c1ccccc1.
What is the InChIKey of N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide?
The InChIKey is PTHRINJCLWHRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-15-12-18(16(2)29-23(33)24(25,26)27)8-9-20(15)21(31)28-13-19-14-34-11-10-30(19)22(32)17-6-4-3-5-7-17/h3-9,12,16,19,23,29,33H,10-11,13-14H2,1-2H3,(H,28,31).
What are the key properties of N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide?
N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide has a molecular weight of 479.50 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-benzoylmorpholin-3-yl)methyl]-2-methyl-4-[1-[(2,2,2-trifluoro-1-hydroxyethyl)amino]ethyl]benzamide is sourced from PubChem (CID 130180052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).