N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide

C28H27F3N2O4 — CID 147811359

IUPACN-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide
SMILESCc1cc(-c2cccc(N(Cc3ccc(C(=O)CO)cc3)C(=O)N3CCOCC3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F3N2O4/c1-19-13-23(15-24(14-19)28(29,30)31)22-3-2-4-25(16-22)33(27(36)32-9-11-37-12-10-32)17-20-5-7-21(8-6-20)26(35)18-34/h2-8,13-16,34H,9-12,17-18H2,1H3
InChIKeyHNLBJWYUWOCAGJ-UHFFFAOYSA-N
MW512.53 g/mol
LogP5.31
Rot. Bonds6

About N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide

N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide (PubChem CID 147811359) has the molecular formula C28H27F3N2O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide
PubChem CID147811359
Molecular FormulaC28H27F3N2O4
Molecular Weight512.53 g/mol
Exact Mass512.19
IUPAC NameN-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide
SMILESCc1cc(-c2cccc(N(Cc3ccc(C(=O)CO)cc3)C(=O)N3CCOCC3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F3N2O4/c1-19-13-23(15-24(14-19)28(29,30)31)22-3-2-4-25(16-22)33(27(36)32-9-11-37-12-10-32)17-20-5-7-21(8-6-20)26(35)18-34/h2-8,13-16,34H,9-12,17-18H2,1H3
InChIKeyHNLBJWYUWOCAGJ-UHFFFAOYSA-N
XLogP5.31
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.53
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-(oxan-4-yl)phenyl]morpholine-4-carboxamide
CID 158831966
N-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]morpholine-4-carboxamide
CID 86280925
N-(3-methylphenyl)-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide;N-(3-methylphenyl)-N-[[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]morpholine-4-carboxamide
CID 160525923
tert-butyl 4-[3-[[4-(2-hydroxyacetyl)phenyl]methyl-(morpholine-4-carbonyl)amino]phenyl]piperidine-1-carboxylate
CID 160874705
N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[4-(3,4,5-trimethoxyphenyl)phenyl]morpholine-4-carboxamide
CID 149142775
N-[3-(fluoromethyl)phenyl]-4-(2-fluoro-2-methylpropyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]piperazine-1-carboxamide
CID 159503315
N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-(4-quinolin-7-ylphenyl)morpholine-4-carboxamide
CID 148907845
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide
CID 158288908
methyl 4-[[3-fluoro-N-(morpholine-4-carbonyl)anilino]methyl]benzoate;morpholine-4-carboxamide
CID 175784630
N-pyridin-3-yl-N-[[4-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]phenyl]methyl]morpholine-4-carboxamide
CID 158772736
4-(4-fluorophenyl)-N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-phenylpiperazine-1-carboxamide
CID 167638373
methyl 4-[[4-fluoro-3-methyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 163940319

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide (CID 147811359) is N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide is Cc1cc(-c2cccc(N(Cc3ccc(C(=O)CO)cc3)C(=O)N3CCOCC3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide?
The InChIKey is HNLBJWYUWOCAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O4/c1-19-13-23(15-24(14-19)28(29,30)31)22-3-2-4-25(16-22)33(27(36)32-9-11-37-12-10-32)17-20-5-7-21(8-6-20)26(35)18-34/h2-8,13-16,34H,9-12,17-18H2,1H3.
What are the key properties of N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide?
N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide has a molecular weight of 512.53 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-hydroxyacetyl)phenyl]methyl]-N-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 147811359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).