N-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

C22H23F3N6O2 — CID 2816307

IUPACN-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCOc1ccc(-n2ncc(NC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2C)cc1
InChIInChI=1S/C22H23F3N6O2/c1-15-19(14-27-31(15)17-4-6-18(33-2)7-5-17)28-21(32)30-11-9-29(10-12-30)20-8-3-16(13-26-20)22(23,24)25/h3-8,13-14H,9-12H2,1-2H3,(H,28,32)
InChIKeyKIVBCPYNVJOBPF-UHFFFAOYSA-N
MW460.46 g/mol
LogP3.96
Rot. Bonds4

About N-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

N-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 2816307) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID2816307
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC NameN-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCOc1ccc(-n2ncc(NC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2C)cc1
InChIInChI=1S/C22H23F3N6O2/c1-15-19(14-27-31(15)17-4-6-18(33-2)7-5-17)28-21(32)30-11-9-29(10-12-30)20-8-3-16(13-26-20)22(23,24)25/h3-8,13-14H,9-12H2,1-2H3,(H,28,32)
InChIKeyKIVBCPYNVJOBPF-UHFFFAOYSA-N
XLogP3.96
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 2816307) is N-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is COc1ccc(-n2ncc(NC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2C)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is KIVBCPYNVJOBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-15-19(14-27-31(15)17-4-6-18(33-2)7-5-17)28-21(32)30-11-9-29(10-12-30)20-8-3-16(13-26-20)22(23,24)25/h3-8,13-14H,9-12H2,1-2H3,(H,28,32).
What are the key properties of N-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
N-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 2816307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).