N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide

C24H27ClFN5O2 — CID 46901596

IUPACN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(CCc3ccc(F)cc3)CC2)cc1-c1c(Cl)cnn1C
InChIInChI=1S/C24H27ClFN5O2/c1-29-23(21(25)16-27-29)20-15-19(7-8-22(20)33-2)28-24(32)31-13-11-30(12-14-31)10-9-17-3-5-18(26)6-4-17/h3-8,15-16H,9-14H2,1-2H3,(H,28,32)
InChIKeyXKHWMPOANMCBHS-UHFFFAOYSA-N
MW471.96 g/mol
LogP4.28
Rot. Bonds6

About N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide

N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide (PubChem CID 46901596) has the molecular formula C24H27ClFN5O2 and a molecular weight of 471.96 g/mol. Its IUPAC name is N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
PubChem CID46901596
Molecular FormulaC24H27ClFN5O2
Molecular Weight471.96 g/mol
Exact Mass471.18
IUPAC NameN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(CCc3ccc(F)cc3)CC2)cc1-c1c(Cl)cnn1C
InChIInChI=1S/C24H27ClFN5O2/c1-29-23(21(25)16-27-29)20-15-19(7-8-22(20)33-2)28-24(32)31-13-11-30(12-14-31)10-9-17-3-5-18(26)6-4-17/h3-8,15-16H,9-14H2,1-2H3,(H,28,32)
InChIKeyXKHWMPOANMCBHS-UHFFFAOYSA-N
XLogP4.28
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
The IUPAC name of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide (CID 46901596) is N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
The canonical SMILES for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(CCc3ccc(F)cc3)CC2)cc1-c1c(Cl)cnn1C.
What is the InChIKey of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
The InChIKey is XKHWMPOANMCBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN5O2/c1-29-23(21(25)16-27-29)20-15-19(7-8-22(20)33-2)28-24(32)31-13-11-30(12-14-31)10-9-17-3-5-18(26)6-4-17/h3-8,15-16H,9-14H2,1-2H3,(H,28,32).
What are the key properties of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide?
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide has a molecular weight of 471.96 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-methoxyphenyl]-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 46901596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).