acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane;2,2,2-trifluoroacetaldehyde

C95H123Cl2F3N20O19S4 — CID 159521901

About acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane;2,2,2-trifluoroacetaldehyde

acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane;2,2,2-trifluoroacetaldehyde (PubChem CID 159521901) has the molecular formula C95H123Cl2F3N20O19S4 and a molecular weight of 2105.32 g/mol. Its IUPAC name is acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159521901
• Molecular Formula: C95H123Cl2F3N20O19S4
• Molecular Weight: 2105.32 g/mol
• Exact Mass: 2102.75
• IUPAC Name: acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane;2,2,2-trifluoroacetaldehyde
• SMILES: C.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C[C@H]4CCN(C(C)=O)C4)cc3)ncc2OC)c1.CC(=O)Cl.CC(=O)N1CC[C@H](Nc2ccc(N)cc2)C1.CC(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1.CC(C)(C)OC(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1.O=CC(F)(F)F.O=[N+]([O-])c1ccc(N[C@H]2CCNC2)cc1.S.S.S.S
• InChI: InChI=1S/C27H29N5O4.C15H21N3O4.C14H12ClN3O3.C12H15N3O3.C12H17N3O.C10H13N3O2.C2H3ClO.C2HF3O.CH4.4H2S/c1-4-25(34)29-22-6-5-7-23(15-22)36-26-24(35-3)16-28-27(31-26)30-21-10-8-19(9-11-21)14-20-12-13-32(17-20)18(2)33;1-15(2,3)22-14(19)17-9-8-12(10-17)16-11-4-6-13(7-5-11)18(20)21;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-9(16)14-7-6-11(8-14)13-10-2-4-12(5-3-10)15(17)18;1-9(16)15-7-6-12(8-15)14-11-4-2-10(13)3-5-11;14-13(15)10-3-1-8(2-4-10)12-9-5-6-11-7-9;1-2(3)4;3-2(4,5)1-6;;;;;/h4-11,15-16,20H,1,12-14,17H2,2-3H3,(H,29,34)(H,28,30,31);4-7,12,16H,8-10H2,1-3H3;3-8H,1H2,2H3,(H,17,19);2-5,11,13H,6-8H2,1H3;2-5,12,14H,6-8,13H2,1H3;1-4,9,11-12H,5-7H2;1H3;1H;1H4;4*1H2/t20-;12-;;11-;12-;9-;;;;;;;/m10.000......./s1
• InChIKey: MBXGQVNXWXTBLK-XMLGRJTHSA-N
• XLogP: 17.53
• TPSA: 498.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 25
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2105.32
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane;2,2,2-trifluoroacetaldehyde (CID 159521901) is acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane;2,2,2-trifluoroacetaldehyde is C.C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(C[C@H]4CCN(C(C)=O)C4)cc3)ncc2OC)c1.CC(=O)Cl.CC(=O)N1CC[C@H](Nc2ccc(N)cc2)C1.CC(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1.CC(C)(C)OC(=O)N1CC[C@H](Nc2ccc([N+](=O)[O-])cc2)C1.O=CC(F)(F)F.O=[N+]([O-])c1ccc(N[C@H]2CCNC2)cc1.S.S.S.S.

What is the InChIKey of acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane;2,2,2-trifluoroacetaldehyde?

The InChIKey is MBXGQVNXWXTBLK-XMLGRJTHSA-N. The full InChI is InChI=1S/C27H29N5O4.C15H21N3O4.C14H12ClN3O3.C12H15N3O3.C12H17N3O.C10H13N3O2.C2H3ClO.C2HF3O.CH4.4H2S/c1-4-25(34)29-22-6-5-7-23(15-22)36-26-24(35-3)16-28-27(31-26)30-21-10-8-19(9-11-21)14-20-12-13-32(17-20)18(2)33;1-15(2,3)22-14(19)17-9-8-12(10-17)16-11-4-6-13(7-5-11)18(20)21;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-9(16)14-7-6-11(8-14)13-10-2-4-12(5-3-10)15(17)18;1-9(16)15-7-6-12(8-15)14-11-4-2-10(13)3-5-11;14-13(15)10-3-1-8(2-4-10)12-9-5-6-11-7-9;1-2(3)4;3-2(4,5)1-6;;;;;/h4-11,15-16,20H,1,12-14,17H2,2-3H3,(H,29,34)(H,28,30,31);4-7,12,16H,8-10H2,1-3H3;3-8H,1H2,2H3,(H,17,19);2-5,11,13H,6-8H2,1H3;2-5,12,14H,6-8,13H2,1H3;1-4,9,11-12H,5-7H2;1H3;1H;1H4;4*1H2/t20-;12-;;11-;12-;9-;;;;;;;/m10.000......./s1.

What are the key properties of acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane;2,2,2-trifluoroacetaldehyde?

acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane;2,2,2-trifluoroacetaldehyde has a molecular weight of 2105.32 g/mol, XLogP of 17.53, 25 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl chloride;N-[3-[2-[4-[[(3S)-1-acetylpyrrolidin-3-yl]methyl]anilino]-5-methoxypyrimidin-4-yl]oxyphenyl]prop-2-enamide;1-[(3S)-3-(4-aminoanilino)pyrrolidin-1-yl]ethanone;tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;methane;1-[(3S)-3-(4-nitroanilino)pyrrolidin-1-yl]ethanone;(3S)-N-(4-nitrophenyl)pyrrolidin-3-amine;sulfane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159521901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).