2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide

C21H19ClF4N4O4 — CID 134584149

IUPAC2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CNC(=O)N2CCOC(c3cccc(Cl)c3)C2)c(F)c1
InChIInChI=1S/C21H19ClF4N4O4/c22-15-3-1-2-12(8-15)17-11-30(6-7-34-17)20(33)27-10-14-5-4-13(9-16(14)23)18(31)28-29-19(32)21(24,25)26/h1-5,8-9,17H,6-7,10-11H2,(H,27,33)(H,28,31)(H,29,32)
InChIKeyGYUQNWVDRSAKLC-UHFFFAOYSA-N
MW502.85 g/mol
LogP3.09
Rot. Bonds4

About 2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide

2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide (PubChem CID 134584149) has the molecular formula C21H19ClF4N4O4 and a molecular weight of 502.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide
PubChem CID134584149
Molecular FormulaC21H19ClF4N4O4
Molecular Weight502.85 g/mol
Exact Mass502.10
IUPAC Name2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide
SMILESO=C(NNC(=O)C(F)(F)F)c1ccc(CNC(=O)N2CCOC(c3cccc(Cl)c3)C2)c(F)c1
InChIInChI=1S/C21H19ClF4N4O4/c22-15-3-1-2-12(8-15)17-11-30(6-7-34-17)20(33)27-10-14-5-4-13(9-16(14)23)18(31)28-29-19(32)21(24,25)26/h1-5,8-9,17H,6-7,10-11H2,(H,27,33)(H,28,31)(H,29,32)
InChIKeyGYUQNWVDRSAKLC-UHFFFAOYSA-N
XLogP3.09
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.85
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide
CID 134584535
(2R)-N-[(4-chloro-2-fluorophenyl)methyl]-2-(furan-2-yl)morpholine-4-carboxamide
CID 124619649
1-[2-(3-chlorophenyl)morpholin-4-yl]-2-(4-fluorophenyl)ethanone
CID 110326972
(2R)-2-(3-chloro-4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]morpholine-4-carboxamide
CID 129369467
2-(3-chlorophenyl)-N-[[2-fluoro-4-(hydrazinecarbonyl)phenyl]methyl]-4-(oxetan-3-yl)piperazine-1-carboxamide
CID 134584055
N-[3-[2-(3-chlorophenyl)morpholin-4-yl]-3-oxopropyl]acetamide
CID 110355151
2-(3-chloro-4-fluorophenyl)-N-[(3-cyanophenyl)methyl]morpholine-4-carboxamide
CID 102555839
N-(3-chloro-4-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894183
1-[(2S)-2-(3-chlorophenyl)morpholin-4-yl]-5-methylsulfanylpentan-1-one
CID 124618590
4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid
CID 122020926
[2-(3-chlorophenyl)morpholin-4-yl]-[3-(methoxymethyl)phenyl]methanone
CID 122138903
2-(3-chlorophenyl)-N-[(1R,2S)-2-methoxy-2-methylcyclopropyl]morpholine-4-carboxamide
CID 138032990

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide (CID 134584149) is 2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide is O=C(NNC(=O)C(F)(F)F)c1ccc(CNC(=O)N2CCOC(c3cccc(Cl)c3)C2)c(F)c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide?
The InChIKey is GYUQNWVDRSAKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N4O4/c22-15-3-1-2-12(8-15)17-11-30(6-7-34-17)20(33)27-10-14-5-4-13(9-16(14)23)18(31)28-29-19(32)21(24,25)26/h1-5,8-9,17H,6-7,10-11H2,(H,27,33)(H,28,31)(H,29,32).
What are the key properties of 2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide?
2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide has a molecular weight of 502.85 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 134584149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).