3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one

C101H146F4N22O13 — CID 157093215

IUPAC3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one
SMILESC=CC(=O)Cc1ccccc1[N+](=O)[O-].CC(C)(C)OC(=O)NCCC1CCCN(C(=O)NCc2ncccc2F)C1.CC(C)(C)OC(=O)NCCC1CCCN(C(=O)n2ccnc2)C1.CC(C)(C)OC(=O)NCCC1CCCNC1.NCCC1CCCN(C(=O)NCc2ncccc2F)C1.NCc1ncccc1F.O=C(NCc1ncccc1F)N1CCCC(CCCCCc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C24H30FN5O.C19H29FN4O3.C16H26N4O3.C14H21FN4O.C12H24N2O2.C10H9NO3.C6H7FN2/c25-19-10-6-14-26-22(19)16-27-24(31)30-15-7-9-18(17-30)8-2-1-3-13-23-28-20-11-4-5-12-21(20)29-23;1-19(2,3)27-18(26)22-10-8-14-6-5-11-24(13-14)17(25)23-12-16-15(20)7-4-9-21-16;1-16(2,3)23-14(21)18-7-6-13-5-4-9-19(11-13)15(22)20-10-8-17-12-20;15-12-4-1-7-17-13(12)9-18-14(20)19-8-2-3-11(10-19)5-6-16;1-12(2,3)16-11(15)14-8-6-10-5-4-7-13-9-10;1-2-9(12)7-8-5-3-4-6-10(8)11(13)14;7-5-2-1-3-9-6(5)4-8/h4-6,10-12,14,18H,1-3,7-9,13,15-17H2,(H,27,31)(H,28,29);4,7,9,14H,5-6,8,10-13H2,1-3H3,(H,22,26)(H,23,25);8,10,12-13H,4-7,9,11H2,1-3H3,(H,18,21);1,4,7,11H,2-3,5-6,8-10,16H2,(H,18,20);10,13H,4-9H2,1-3H3,(H,14,15);2-6H,1,7H2;1-3H,4,8H2
InChIKeyAEXGNQCMEXJPJV-UHFFFAOYSA-N
MW1952.41 g/mol
LogP16.32
Rot. Bonds28

About 3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one

3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one (PubChem CID 157093215) has the molecular formula C101H146F4N22O13 and a molecular weight of 1952.41 g/mol. Its IUPAC name is 3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one
PubChem CID157093215
Molecular FormulaC101H146F4N22O13
Molecular Weight1952.41 g/mol
Exact Mass1951.14
IUPAC Name3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one
SMILESC=CC(=O)Cc1ccccc1[N+](=O)[O-].CC(C)(C)OC(=O)NCCC1CCCN(C(=O)NCc2ncccc2F)C1.CC(C)(C)OC(=O)NCCC1CCCN(C(=O)n2ccnc2)C1.CC(C)(C)OC(=O)NCCC1CCCNC1.NCCC1CCCN(C(=O)NCc2ncccc2F)C1.NCc1ncccc1F.O=C(NCc1ncccc1F)N1CCCC(CCCCCc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C24H30FN5O.C19H29FN4O3.C16H26N4O3.C14H21FN4O.C12H24N2O2.C10H9NO3.C6H7FN2/c25-19-10-6-14-26-22(19)16-27-24(31)30-15-7-9-18(17-30)8-2-1-3-13-23-28-20-11-4-5-12-21(20)29-23;1-19(2,3)27-18(26)22-10-8-14-6-5-11-24(13-14)17(25)23-12-16-15(20)7-4-9-21-16;1-16(2,3)23-14(21)18-7-6-13-5-4-9-19(11-13)15(22)20-10-8-17-12-20;15-12-4-1-7-17-13(12)9-18-14(20)19-8-2-3-11(10-19)5-6-16;1-12(2,3)16-11(15)14-8-6-10-5-4-7-13-9-10;1-2-9(12)7-8-5-3-4-6-10(8)11(13)14;7-5-2-1-3-9-6(5)4-8/h4-6,10-12,14,18H,1-3,7-9,13,15-17H2,(H,27,31)(H,28,29);4,7,9,14H,5-6,8,10-13H2,1-3H3,(H,22,26)(H,23,25);8,10,12-13H,4-7,9,11H2,1-3H3,(H,18,21);1,4,7,11H,2-3,5-6,8-10,16H2,(H,18,20);10,13H,4-9H2,1-3H3,(H,14,15);2-6H,1,7H2;1-3H,4,8H2
InChIKeyAEXGNQCMEXJPJV-UHFFFAOYSA-N
XLogP16.32
TPSA454.66 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001952.41
LogP ≤ 516.32
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one?
The IUPAC name of 3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one (CID 157093215) is 3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one.
What is the SMILES notation for 3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one?
The canonical SMILES for 3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one is C=CC(=O)Cc1ccccc1[N+](=O)[O-].CC(C)(C)OC(=O)NCCC1CCCN(C(=O)NCc2ncccc2F)C1.CC(C)(C)OC(=O)NCCC1CCCN(C(=O)n2ccnc2)C1.CC(C)(C)OC(=O)NCCC1CCCNC1.NCCC1CCCN(C(=O)NCc2ncccc2F)C1.NCc1ncccc1F.O=C(NCc1ncccc1F)N1CCCC(CCCCCc2nc3ccccc3[nH]2)C1.
What is the InChIKey of 3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one?
The InChIKey is AEXGNQCMEXJPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN5O.C19H29FN4O3.C16H26N4O3.C14H21FN4O.C12H24N2O2.C10H9NO3.C6H7FN2/c25-19-10-6-14-26-22(19)16-27-24(31)30-15-7-9-18(17-30)8-2-1-3-13-23-28-20-11-4-5-12-21(20)29-23;1-19(2,3)27-18(26)22-10-8-14-6-5-11-24(13-14)17(25)23-12-16-15(20)7-4-9-21-16;1-16(2,3)23-14(21)18-7-6-13-5-4-9-19(11-13)15(22)20-10-8-17-12-20;15-12-4-1-7-17-13(12)9-18-14(20)19-8-2-3-11(10-19)5-6-16;1-12(2,3)16-11(15)14-8-6-10-5-4-7-13-9-10;1-2-9(12)7-8-5-3-4-6-10(8)11(13)14;7-5-2-1-3-9-6(5)4-8/h4-6,10-12,14,18H,1-3,7-9,13,15-17H2,(H,27,31)(H,28,29);4,7,9,14H,5-6,8,10-13H2,1-3H3,(H,22,26)(H,23,25);8,10,12-13H,4-7,9,11H2,1-3H3,(H,18,21);1,4,7,11H,2-3,5-6,8-10,16H2,(H,18,20);10,13H,4-9H2,1-3H3,(H,14,15);2-6H,1,7H2;1-3H,4,8H2.
What are the key properties of 3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one?
3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one has a molecular weight of 1952.41 g/mol, XLogP of 16.32, 28 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;3-[5-(1H-benzimidazol-2-yl)pentyl]-N-[(3-fluoro-2-pyridinyl)methyl]piperidine-1-carboxamide;tert-butyl N-[2-[1-[(3-fluoro-2-pyridinyl)methylcarbamoyl]piperidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(imidazole-1-carbonyl)piperidin-3-yl]ethyl]carbamate;tert-butyl N-(2-piperidin-3-ylethyl)carbamate;(3-fluoro-2-pyridinyl)methanamine;1-(2-nitrophenyl)but-3-en-2-one is sourced from PubChem (CID 157093215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).