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

C22H22F4N4O4 — CID 134584535

IUPAC2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide
SMILESCc1ccc(C2CN(C(=O)NCc3ccc(C(=O)NNC(=O)C(F)(F)F)cc3)CCO2)c(F)c1
InChIInChI=1S/C22H22F4N4O4/c1-13-2-7-16(17(23)10-13)18-12-30(8-9-34-18)21(33)27-11-14-3-5-15(6-4-14)19(31)28-29-20(32)22(24,25)26/h2-7,10,18H,8-9,11-12H2,1H3,(H,27,33)(H,28,31)(H,29,32)
InChIKeyJPRYANHUSWOWJX-UHFFFAOYSA-N
MW482.43 g/mol
LogP2.74
Rot. Bonds4

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

2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide (PubChem CID 134584535) has the molecular formula C22H22F4N4O4 and a molecular weight of 482.43 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide
PubChem CID134584535
Molecular FormulaC22H22F4N4O4
Molecular Weight482.43 g/mol
Exact Mass482.16
IUPAC Name2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide
SMILESCc1ccc(C2CN(C(=O)NCc3ccc(C(=O)NNC(=O)C(F)(F)F)cc3)CCO2)c(F)c1
InChIInChI=1S/C22H22F4N4O4/c1-13-2-7-16(17(23)10-13)18-12-30(8-9-34-18)21(33)27-11-14-3-5-15(6-4-14)19(31)28-29-20(32)22(24,25)26/h2-7,10,18H,8-9,11-12H2,1H3,(H,27,33)(H,28,31)(H,29,32)
InChIKeyJPRYANHUSWOWJX-UHFFFAOYSA-N
XLogP2.74
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 52.74
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-(3-chlorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide
CID 134584149
(2S)-2-(3,4-difluorophenyl)-N-[(4-methoxyphenyl)methyl]morpholine-4-carboxamide
CID 95178272
4-[[[2-(3-cyanophenyl)morpholine-4-carbonyl]amino]methyl]benzoic acid
CID 122020926
(2S)-N-[[3-(hydroxymethyl)phenyl]methyl]-2-(2-methylphenyl)morpholine-4-carboxamide
CID 95934151
(2R)-2-(3-fluorophenyl)-N-[(6-methyl-3-pyridinyl)methyl]morpholine-4-carboxamide
CID 95178874
(2S)-N-[(3-fluoro-4-methylphenyl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)morpholine-4-carboxamide
CID 100743878
(2S)-2-(4-fluoro-3-methylphenyl)-N-[(1-methylpyrrol-3-yl)methyl]morpholine-4-carboxamide
CID 97249747
[4-(aminomethyl)phenyl]-[2-(2-fluorophenyl)morpholin-4-yl]methanone
CID 119315888
[(2R)-2-(2,4-difluorophenyl)morpholin-4-yl]-(3-hydroxyphenyl)methanone
CID 124618947
4-[[(2-cyclohexylmorpholine-4-carbonyl)amino]methyl]benzoic acid
CID 122020818
[(2S)-2-(2,4-difluorophenyl)morpholin-4-yl]-(3-hydroxyphenyl)methanone
CID 124618948
2-(2-fluorophenyl)-N-(2-naphthalen-1-ylethyl)morpholine-4-carboxamide
CID 102555836

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide?
The IUPAC name of 2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide (CID 134584535) is 2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide.
What is the SMILES notation for 2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide?
The canonical SMILES for 2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide is Cc1ccc(C2CN(C(=O)NCc3ccc(C(=O)NNC(=O)C(F)(F)F)cc3)CCO2)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide?
The InChIKey is JPRYANHUSWOWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O4/c1-13-2-7-16(17(23)10-13)18-12-30(8-9-34-18)21(33)27-11-14-3-5-15(6-4-14)19(31)28-29-20(32)22(24,25)26/h2-7,10,18H,8-9,11-12H2,1H3,(H,27,33)(H,28,31)(H,29,32).
What are the key properties of 2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide?
2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide has a molecular weight of 482.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylphenyl)-N-[[4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 134584535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).