N-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

C24H26F3N5O2 — CID 87056493

IUPACN-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCC(C)(C)C(NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C24H26F3N5O2/c1-23(2,3)20(19(33)17-8-6-16(15-28)7-9-17)30-22(34)32-13-11-31(12-14-32)21-18(24(25,26)27)5-4-10-29-21/h4-10,20H,11-14H2,1-3H3,(H,30,34)
InChIKeyRSAARGUXOQAVPW-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.10
Rot. Bonds4

About N-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide

N-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (PubChem CID 87056493) has the molecular formula C24H26F3N5O2 and a molecular weight of 473.50 g/mol. Its IUPAC name is N-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
PubChem CID87056493
Molecular FormulaC24H26F3N5O2
Molecular Weight473.50 g/mol
Exact Mass473.20
IUPAC NameN-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
SMILESCC(C)(C)C(NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1)C(=O)c1ccc(C#N)cc1
InChIInChI=1S/C24H26F3N5O2/c1-23(2,3)20(19(33)17-8-6-16(15-28)7-9-17)30-22(34)32-13-11-31(12-14-32)21-18(24(25,26)27)5-4-10-29-21/h4-10,20H,11-14H2,1-3H3,(H,30,34)
InChIKeyRSAARGUXOQAVPW-UHFFFAOYSA-N
XLogP4.10
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The IUPAC name of N-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide (CID 87056493) is N-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The canonical SMILES for N-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is CC(C)(C)C(NC(=O)N1CCN(c2ncccc2C(F)(F)F)CC1)C(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
The InChIKey is RSAARGUXOQAVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2/c1-23(2,3)20(19(33)17-8-6-16(15-28)7-9-17)30-22(34)32-13-11-31(12-14-32)21-18(24(25,26)27)5-4-10-29-21/h4-10,20H,11-14H2,1-3H3,(H,30,34).
What are the key properties of N-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide?
N-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide has a molecular weight of 473.50 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-cyanophenyl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide is sourced from PubChem (CID 87056493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).