4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide

C22H28ClF2N3O — CID 121393407

IUPAC4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cn(CC2CCNCC2)c2cccc(Cl)c12
InChIInChI=1S/C22H28ClF2N3O/c23-18-2-1-3-19-20(18)17(14-28(19)13-16-6-10-26-11-7-16)21(29)27-12-15-4-8-22(24,25)9-5-15/h1-3,14-16,26H,4-13H2,(H,27,29)
InChIKeyHGEBTOZUHJCFPT-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.85
Rot. Bonds5

About 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide

4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide (PubChem CID 121393407) has the molecular formula C22H28ClF2N3O and a molecular weight of 423.94 g/mol. Its IUPAC name is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide
PubChem CID121393407
Molecular FormulaC22H28ClF2N3O
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cn(CC2CCNCC2)c2cccc(Cl)c12
InChIInChI=1S/C22H28ClF2N3O/c23-18-2-1-3-19-20(18)17(14-28(19)13-16-6-10-26-11-7-16)21(29)27-12-15-4-8-22(24,25)9-5-15/h1-3,14-16,26H,4-13H2,(H,27,29)
InChIKeyHGEBTOZUHJCFPT-UHFFFAOYSA-N
XLogP4.85
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide (CID 121393407) is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide is O=C(NCC1CCC(F)(F)CC1)c1cn(CC2CCNCC2)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide?
The InChIKey is HGEBTOZUHJCFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF2N3O/c23-18-2-1-3-19-20(18)17(14-28(19)13-16-6-10-26-11-7-16)21(29)27-12-15-4-8-22(24,25)9-5-15/h1-3,14-16,26H,4-13H2,(H,27,29).
What are the key properties of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide?
4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide has a molecular weight of 423.94 g/mol, XLogP of 4.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-(piperidin-4-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 121393407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).