2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide

C54H61BrF2N6O4 — CID 160883805

IUPAC2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide
SMILESBrCCOc1ccccc1.CC1(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CCN(CCOc2ccccc2)CC1.CC1(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CCNCC1
InChIInChI=1S/C27H30FN3O2.C19H22FN3O.C8H9BrO/c1-27(14-17-31(18-15-27)19-20-33-23-7-3-2-4-8-23)26(32)30-25(24-9-5-6-16-29-24)21-10-12-22(28)13-11-21;1-19(9-12-21-13-10-19)18(24)23-17(16-4-2-3-11-22-16)14-5-7-15(20)8-6-14;9-6-7-10-8-4-2-1-3-5-8/h2-13,16,25H,14-15,17-20H2,1H3,(H,30,32);2-8,11,17,21H,9-10,12-13H2,1H3,(H,23,24);1-5H,6-7H2
InChIKeySNJHPXWXFYRPSB-UHFFFAOYSA-N
MW976.02 g/mol
LogP9.88
Rot. Bonds15

About 2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide

2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide (PubChem CID 160883805) has the molecular formula C54H61BrF2N6O4 and a molecular weight of 976.02 g/mol. Its IUPAC name is 2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide
PubChem CID160883805
Molecular FormulaC54H61BrF2N6O4
Molecular Weight976.02 g/mol
Exact Mass974.39
IUPAC Name2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide
SMILESBrCCOc1ccccc1.CC1(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CCN(CCOc2ccccc2)CC1.CC1(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CCNCC1
InChIInChI=1S/C27H30FN3O2.C19H22FN3O.C8H9BrO/c1-27(14-17-31(18-15-27)19-20-33-23-7-3-2-4-8-23)26(32)30-25(24-9-5-6-16-29-24)21-10-12-22(28)13-11-21;1-19(9-12-21-13-10-19)18(24)23-17(16-4-2-3-11-22-16)14-5-7-15(20)8-6-14;9-6-7-10-8-4-2-1-3-5-8/h2-13,16,25H,14-15,17-20H2,1H3,(H,30,32);2-8,11,17,21H,9-10,12-13H2,1H3,(H,23,24);1-5H,6-7H2
InChIKeySNJHPXWXFYRPSB-UHFFFAOYSA-N
XLogP9.88
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.02
LogP ≤ 59.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide?
The IUPAC name of 2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide (CID 160883805) is 2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide.
What is the SMILES notation for 2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide?
The canonical SMILES for 2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide is BrCCOc1ccccc1.CC1(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CCN(CCOc2ccccc2)CC1.CC1(C(=O)NC(c2ccc(F)cc2)c2ccccn2)CCNCC1.
What is the InChIKey of 2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide?
The InChIKey is SNJHPXWXFYRPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2.C19H22FN3O.C8H9BrO/c1-27(14-17-31(18-15-27)19-20-33-23-7-3-2-4-8-23)26(32)30-25(24-9-5-6-16-29-24)21-10-12-22(28)13-11-21;1-19(9-12-21-13-10-19)18(24)23-17(16-4-2-3-11-22-16)14-5-7-15(20)8-6-14;9-6-7-10-8-4-2-1-3-5-8/h2-13,16,25H,14-15,17-20H2,1H3,(H,30,32);2-8,11,17,21H,9-10,12-13H2,1H3,(H,23,24);1-5H,6-7H2.
What are the key properties of 2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide?
2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide has a molecular weight of 976.02 g/mol, XLogP of 9.88, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethoxybenzene;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methyl-1-(2-phenoxyethyl)piperidine-4-carboxamide;N-[(4-fluorophenyl)-pyridin-2-ylmethyl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 160883805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).