2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine

C52H63F4N5O11S — CID 157231813

IUPAC2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine
SMILESCS(=O)(=O)OCCOC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCOCC1.N[C@@H]1C[C@H]1c1ccc(F)cc1.O=C(N[C@@H](COCCC[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C26H30F2N2O4.C17H23FN2O7S.C9H10FN/c27-21-7-3-18(4-8-21)23-16-20(23)2-1-13-34-17-24(26(32)30-11-14-33-15-12-30)29-25(31)19-5-9-22(28)10-6-19;1-28(23,24)27-11-10-26-12-15(17(22)20-6-8-25-9-7-20)19-16(21)13-2-4-14(18)5-3-13;10-7-3-1-6(2-4-7)8-5-9(8)11/h3-10,20,23-24H,1-2,11-17H2,(H,29,31);2-5,15H,6-12H2,1H3,(H,19,21);1-4,8-9H,5,11H2/t20-,23+,24+;15-;8-,9+/m100/s1
InChIKeyAUERPFNTDSTQAC-FNCBBXDASA-N
MW1042.16 g/mol
LogP4.94
Rot. Bonds20

About 2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine

2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine (PubChem CID 157231813) has the molecular formula C52H63F4N5O11S and a molecular weight of 1042.16 g/mol. Its IUPAC name is 2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine.

Molecular Properties

Compound Name2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine
PubChem CID157231813
Molecular FormulaC52H63F4N5O11S
Molecular Weight1042.16 g/mol
Exact Mass1041.42
IUPAC Name2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine
SMILESCS(=O)(=O)OCCOC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCOCC1.N[C@@H]1C[C@H]1c1ccc(F)cc1.O=C(N[C@@H](COCCC[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C26H30F2N2O4.C17H23FN2O7S.C9H10FN/c27-21-7-3-18(4-8-21)23-16-20(23)2-1-13-34-17-24(26(32)30-11-14-33-15-12-30)29-25(31)19-5-9-22(28)10-6-19;1-28(23,24)27-11-10-26-12-15(17(22)20-6-8-25-9-7-20)19-16(21)13-2-4-14(18)5-3-13;10-7-3-1-6(2-4-7)8-5-9(8)11/h3-10,20,23-24H,1-2,11-17H2,(H,29,31);2-5,15H,6-12H2,1H3,(H,19,21);1-4,8-9H,5,11H2/t20-,23+,24+;15-;8-,9+/m100/s1
InChIKeyAUERPFNTDSTQAC-FNCBBXDASA-N
XLogP4.94
TPSA205.13 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.16
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine with MolForge

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Related Compounds

4-fluoro-N-[(2S)-7-[(2R)-2-(4-methylphenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxoheptan-2-yl]benzamide
CID 159046194
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-(4-methoxyphenyl)benzamide
CID 161167727
N-[(2R)-3-[3-[(2R)-2-(4-methylphenyl)cyclopropyl]propylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
CID 157391635
4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide
CID 158741301
N-[(2S)-1-(4-ethylpiperazin-1-yl)-7-[(2R)-2-(4-fluorophenyl)-1-methylcyclopropyl]-1-oxoheptan-2-yl]-4-fluorobenzamide;4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)cyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide;4-fluoro-N-[(2S)-7-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]-1-oxo-1-piperidin-1-ylheptan-2-yl]benzamide;4-fluoro-N-[(2S)-3-[3-[(2R)-2-(4-methoxyphenyl)-1-methylcyclopropyl]propoxy]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]benzamide
CID 161483732
N-[(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide;N-[(2S)-5-hydroxy-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide;[(4S)-5-(4-methylsulfonylpiperazin-1-yl)-5-oxo-4-[(4-phenylbenzoyl)amino]pentyl] methanesulfonate;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine
CID 159826305
N-[(2S)-5-[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 162155190
5-[(4-fluorobenzoyl)amino]-2-methyl-6-morpholin-4-yl-6-oxohexanoic acid
CID 174790333
4-fluoro-N-[(2S)-7-[(2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methylpiperazin-1-yl)-1,6-dioxoheptan-2-yl]benzamide
CID 161043631
4-fluoro-N-[3-(2-hydroxyethylsulfonyl)-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
CID 122512103
N-[(2S)-5-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxopentan-2-yl]-4-phenylbenzamide
CID 147743921
N-[(2R)-3-[2-[tert-butyl(dimethyl)silyl]oxyethylsulfonyl]-1-morpholin-4-yl-1-oxopropan-2-yl]-4-fluorobenzamide
CID 140734604

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine?
The IUPAC name of 2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine (CID 157231813) is 2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine.
What is the SMILES notation for 2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine?
The canonical SMILES for 2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine is CS(=O)(=O)OCCOC[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCOCC1.N[C@@H]1C[C@H]1c1ccc(F)cc1.O=C(N[C@@H](COCCC[C@@H]1C[C@H]1c1ccc(F)cc1)C(=O)N1CCOCC1)c1ccc(F)cc1.
What is the InChIKey of 2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine?
The InChIKey is AUERPFNTDSTQAC-FNCBBXDASA-N. The full InChI is InChI=1S/C26H30F2N2O4.C17H23FN2O7S.C9H10FN/c27-21-7-3-18(4-8-21)23-16-20(23)2-1-13-34-17-24(26(32)30-11-14-33-15-12-30)29-25(31)19-5-9-22(28)10-6-19;1-28(23,24)27-11-10-26-12-15(17(22)20-6-8-25-9-7-20)19-16(21)13-2-4-14(18)5-3-13;10-7-3-1-6(2-4-7)8-5-9(8)11/h3-10,20,23-24H,1-2,11-17H2,(H,29,31);2-5,15H,6-12H2,1H3,(H,19,21);1-4,8-9H,5,11H2/t20-,23+,24+;15-;8-,9+/m100/s1.
What are the key properties of 2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine?
2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine has a molecular weight of 1042.16 g/mol, XLogP of 4.94, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[(4-fluorobenzoyl)amino]-3-morpholin-4-yl-3-oxopropoxy]ethyl methanesulfonate;4-fluoro-N-[(2S)-3-[3-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]propoxy]-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide;trans-(1R,2S)-2-(4-fluorophenyl)cyclopropan-1-amine is sourced from PubChem (CID 157231813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).