N-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide

C29H33F2N3O — CID 42792430

IUPACN-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide
SMILESCc1c2c(n(Cc3ccc(F)c(F)c3)c1C(=O)NC1CCN(Cc3ccccc3)CC1)CCCC2
InChIInChI=1S/C29H33F2N3O/c1-20-24-9-5-6-10-27(24)34(19-22-11-12-25(30)26(31)17-22)28(20)29(35)32-23-13-15-33(16-14-23)18-21-7-3-2-4-8-21/h2-4,7-8,11-12,17,23H,5-6,9-10,13-16,18-19H2,1H3,(H,32,35)
InChIKeyLMNGODBZPAPSEI-UHFFFAOYSA-N
MW477.60 g/mol
LogP5.40
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide

N-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide (PubChem CID 42792430) has the molecular formula C29H33F2N3O and a molecular weight of 477.60 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide
PubChem CID42792430
Molecular FormulaC29H33F2N3O
Molecular Weight477.60 g/mol
Exact Mass477.26
IUPAC NameN-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide
SMILESCc1c2c(n(Cc3ccc(F)c(F)c3)c1C(=O)NC1CCN(Cc3ccccc3)CC1)CCCC2
InChIInChI=1S/C29H33F2N3O/c1-20-24-9-5-6-10-27(24)34(19-22-11-12-25(30)26(31)17-22)28(20)29(35)32-23-13-15-33(16-14-23)18-21-7-3-2-4-8-21/h2-4,7-8,11-12,17,23H,5-6,9-10,13-16,18-19H2,1H3,(H,32,35)
InChIKeyLMNGODBZPAPSEI-UHFFFAOYSA-N
XLogP5.40
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 20908801
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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide (CID 42792430) is N-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide is Cc1c2c(n(Cc3ccc(F)c(F)c3)c1C(=O)NC1CCN(Cc3ccccc3)CC1)CCCC2.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide?
The InChIKey is LMNGODBZPAPSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N3O/c1-20-24-9-5-6-10-27(24)34(19-22-11-12-25(30)26(31)17-22)28(20)29(35)32-23-13-15-33(16-14-23)18-21-7-3-2-4-8-21/h2-4,7-8,11-12,17,23H,5-6,9-10,13-16,18-19H2,1H3,(H,32,35).
What are the key properties of N-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide?
N-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide has a molecular weight of 477.60 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-1-[(3,4-difluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydroindole-2-carboxamide is sourced from PubChem (CID 42792430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).