1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide

C21H31ClFN3O — CID 42123259

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(C2CCN(Cc3c(F)cccc3Cl)CC2)CC1
InChIInChI=1S/C21H31ClFN3O/c1-15(2)24-21(27)16-6-12-26(13-7-16)17-8-10-25(11-9-17)14-18-19(22)4-3-5-20(18)23/h3-5,15-17H,6-14H2,1-2H3,(H,24,27)
InChIKeyHNAYWJUYXNKOIC-UHFFFAOYSA-N
MW395.95 g/mol
LogP3.68
Rot. Bonds5

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide

1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 42123259) has the molecular formula C21H31ClFN3O and a molecular weight of 395.95 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID42123259
Molecular FormulaC21H31ClFN3O
Molecular Weight395.95 g/mol
Exact Mass395.21
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)NC(=O)C1CCN(C2CCN(Cc3c(F)cccc3Cl)CC2)CC1
InChIInChI=1S/C21H31ClFN3O/c1-15(2)24-21(27)16-6-12-26(13-7-16)17-8-10-25(11-9-17)14-18-19(22)4-3-5-20(18)23/h3-5,15-17H,6-14H2,1-2H3,(H,24,27)
InChIKeyHNAYWJUYXNKOIC-UHFFFAOYSA-N
XLogP3.68
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.95
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide (CID 42123259) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide is CC(C)NC(=O)C1CCN(C2CCN(Cc3c(F)cccc3Cl)CC2)CC1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is HNAYWJUYXNKOIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClFN3O/c1-15(2)24-21(27)16-6-12-26(13-7-16)17-8-10-25(11-9-17)14-18-19(22)4-3-5-20(18)23/h3-5,15-17H,6-14H2,1-2H3,(H,24,27).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide?
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 395.95 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 42123259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).