N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate

C51H68Br2N6O4 — CID 157295033

IUPACN-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(Br)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)nc1.CCCCCc1ccc(C(=O)N(Cc2ccc(Br)cc2)C2CCNCC2)nc1
InChIInChI=1S/C28H38BrN3O3.C23H30BrN3O/c1-5-6-7-8-21-11-14-25(30-19-21)26(33)32(20-22-9-12-23(29)13-10-22)24-15-17-31(18-16-24)27(34)35-28(2,3)4;1-2-3-4-5-18-8-11-22(26-16-18)23(28)27(21-12-14-25-15-13-21)17-19-6-9-20(24)10-7-19/h9-14,19,24H,5-8,15-18,20H2,1-4H3;6-11,16,21,25H,2-5,12-15,17H2,1H3
InChIKeyBBGDAZKFYJMEET-UHFFFAOYSA-N
MW988.95 g/mol
LogP11.59
Rot. Bonds16

About N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate

N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 157295033) has the molecular formula C51H68Br2N6O4 and a molecular weight of 988.95 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate
PubChem CID157295033
Molecular FormulaC51H68Br2N6O4
Molecular Weight988.95 g/mol
Exact Mass986.37
IUPAC NameN-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(Br)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)nc1.CCCCCc1ccc(C(=O)N(Cc2ccc(Br)cc2)C2CCNCC2)nc1
InChIInChI=1S/C28H38BrN3O3.C23H30BrN3O/c1-5-6-7-8-21-11-14-25(30-19-21)26(33)32(20-22-9-12-23(29)13-10-22)24-15-17-31(18-16-24)27(34)35-28(2,3)4;1-2-3-4-5-18-8-11-22(26-16-18)23(28)27(21-12-14-25-15-13-21)17-19-6-9-20(24)10-7-19/h9-14,19,24H,5-8,15-18,20H2,1-4H3;6-11,16,21,25H,2-5,12-15,17H2,1H3
InChIKeyBBGDAZKFYJMEET-UHFFFAOYSA-N
XLogP11.59
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.95
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate (CID 157295033) is N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate is CCCCCc1ccc(C(=O)N(Cc2ccc(Br)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)nc1.CCCCCc1ccc(C(=O)N(Cc2ccc(Br)cc2)C2CCNCC2)nc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is BBGDAZKFYJMEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38BrN3O3.C23H30BrN3O/c1-5-6-7-8-21-11-14-25(30-19-21)26(33)32(20-22-9-12-23(29)13-10-22)24-15-17-31(18-16-24)27(34)35-28(2,3)4;1-2-3-4-5-18-8-11-22(26-16-18)23(28)27(21-12-14-25-15-13-21)17-19-6-9-20(24)10-7-19/h9-14,19,24H,5-8,15-18,20H2,1-4H3;6-11,16,21,25H,2-5,12-15,17H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate?
N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 988.95 g/mol, XLogP of 11.59, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 157295033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).