2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide

C23H30ClFN4O2 — CID 42856485

IUPAC2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide
SMILESCN(C(=O)c1coc(CN2CCN(Cc3ccc(F)c(Cl)c3)CC2)n1)C1CCCCC1
InChIInChI=1S/C23H30ClFN4O2/c1-27(18-5-3-2-4-6-18)23(30)21-16-31-22(26-21)15-29-11-9-28(10-12-29)14-17-7-8-20(25)19(24)13-17/h7-8,13,16,18H,2-6,9-12,14-15H2,1H3
InChIKeyFZXALHRAVBMRPS-UHFFFAOYSA-N
MW448.97 g/mol
LogP4.19
Rot. Bonds6

About 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide

2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide (PubChem CID 42856485) has the molecular formula C23H30ClFN4O2 and a molecular weight of 448.97 g/mol. Its IUPAC name is 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide
PubChem CID42856485
Molecular FormulaC23H30ClFN4O2
Molecular Weight448.97 g/mol
Exact Mass448.20
IUPAC Name2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide
SMILESCN(C(=O)c1coc(CN2CCN(Cc3ccc(F)c(Cl)c3)CC2)n1)C1CCCCC1
InChIInChI=1S/C23H30ClFN4O2/c1-27(18-5-3-2-4-6-18)23(30)21-16-31-22(26-21)15-29-11-9-28(10-12-29)14-17-7-8-20(25)19(24)13-17/h7-8,13,16,18H,2-6,9-12,14-15H2,1H3
InChIKeyFZXALHRAVBMRPS-UHFFFAOYSA-N
XLogP4.19
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.97
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-N-methyl-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42856464
N-cyclohexyl-N-methyl-2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42856476
2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46051611
2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-N-methyl-N-[(3S)-oxolan-3-yl]-1,3-oxazole-4-carboxamide
CID 42196030
2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 46051837
N-cyclopentyl-N-methyl-4-(piperidin-1-ylmethyl)benzamide
CID 46772901
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 172933852
[2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
CID 42856312
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxy-3-methylbutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986472
1-[(3-chloro-4-fluorophenyl)methyl]azetidine
CID 126990716
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42856182
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986474

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide (CID 42856485) is 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide is CN(C(=O)c1coc(CN2CCN(Cc3ccc(F)c(Cl)c3)CC2)n1)C1CCCCC1.
What is the InChIKey of 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide?
The InChIKey is FZXALHRAVBMRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClFN4O2/c1-27(18-5-3-2-4-6-18)23(30)21-16-31-22(26-21)15-29-11-9-28(10-12-29)14-17-7-8-20(25)19(24)13-17/h7-8,13,16,18H,2-6,9-12,14-15H2,1H3.
What are the key properties of 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide?
2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide has a molecular weight of 448.97 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 42856485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).