1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid

C48H53N5O7 — CID 70233534

IUPAC1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCCc1cc(NC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(OC)nc1C.O=C(NC(c1ccccc1)c1ccccc1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C26H26N2O3.C22H27N3O4/c29-24(30)26(22-14-8-3-9-15-22)16-18-28(19-17-26)25(31)27-23(20-10-4-1-5-11-20)21-12-6-2-7-13-21;1-4-16-14-18(19(29-3)23-15(16)2)24-21(28)25-12-10-22(11-13-25,20(26)27)17-8-6-5-7-9-17/h1-15,23H,16-19H2,(H,27,31)(H,29,30);5-9,14H,4,10-13H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyMBLMUURLMROTBL-UHFFFAOYSA-N
MW811.98 g/mol
LogP8.22
Rot. Bonds10

About 1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid

1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid (PubChem CID 70233534) has the molecular formula C48H53N5O7 and a molecular weight of 811.98 g/mol. Its IUPAC name is 1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid
PubChem CID70233534
Molecular FormulaC48H53N5O7
Molecular Weight811.98 g/mol
Exact Mass811.39
IUPAC Name1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid
SMILESCCc1cc(NC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(OC)nc1C.O=C(NC(c1ccccc1)c1ccccc1)N1CCC(C(=O)O)(c2ccccc2)CC1
InChIInChI=1S/C26H26N2O3.C22H27N3O4/c29-24(30)26(22-14-8-3-9-15-22)16-18-28(19-17-26)25(31)27-23(20-10-4-1-5-11-20)21-12-6-2-7-13-21;1-4-16-14-18(19(29-3)23-15(16)2)24-21(28)25-12-10-22(11-13-25,20(26)27)17-8-6-5-7-9-17/h1-15,23H,16-19H2,(H,27,31)(H,29,30);5-9,14H,4,10-13H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyMBLMUURLMROTBL-UHFFFAOYSA-N
XLogP8.22
TPSA161.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.98
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid (CID 70233534) is 1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid is CCc1cc(NC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(OC)nc1C.O=C(NC(c1ccccc1)c1ccccc1)N1CCC(C(=O)O)(c2ccccc2)CC1.
What is the InChIKey of 1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid?
The InChIKey is MBLMUURLMROTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3.C22H27N3O4/c29-24(30)26(22-14-8-3-9-15-22)16-18-28(19-17-26)25(31)27-23(20-10-4-1-5-11-20)21-12-6-2-7-13-21;1-4-16-14-18(19(29-3)23-15(16)2)24-21(28)25-12-10-22(11-13-25,20(26)27)17-8-6-5-7-9-17/h1-15,23H,16-19H2,(H,27,31)(H,29,30);5-9,14H,4,10-13H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of 1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid?
1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid has a molecular weight of 811.98 g/mol, XLogP of 8.22, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzhydrylcarbamoyl)-4-phenylpiperidine-4-carboxylic acid;1-[(5-ethyl-2-methoxy-6-methyl-3-pyridinyl)carbamoyl]-4-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 70233534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).