4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide

C21H33F2N4OP — CID 142110760

IUPAC4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide
SMILESCC(C)C1CCC(NC(=O)N2CCN(c3ncccc3C(F)(F)P)CC2C)CC1
InChIInChI=1S/C21H33F2N4OP/c1-14(2)16-6-8-17(9-7-16)25-20(28)27-12-11-26(13-15(27)3)19-18(21(22,23)29)5-4-10-24-19/h4-5,10,14-17H,6-9,11-13,29H2,1-3H3,(H,25,28)
InChIKeyAGYMJHLOPBKSBQ-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.44
Rot. Bonds4

About 4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide

4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide (PubChem CID 142110760) has the molecular formula C21H33F2N4OP and a molecular weight of 426.49 g/mol. Its IUPAC name is 4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide
PubChem CID142110760
Molecular FormulaC21H33F2N4OP
Molecular Weight426.49 g/mol
Exact Mass426.24
IUPAC Name4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide
SMILESCC(C)C1CCC(NC(=O)N2CCN(c3ncccc3C(F)(F)P)CC2C)CC1
InChIInChI=1S/C21H33F2N4OP/c1-14(2)16-6-8-17(9-7-16)25-20(28)27-12-11-26(13-15(27)3)19-18(21(22,23)29)5-4-10-24-19/h4-5,10,14-17H,6-9,11-13,29H2,1-3H3,(H,25,28)
InChIKeyAGYMJHLOPBKSBQ-UHFFFAOYSA-N
XLogP4.44
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide?
The IUPAC name of 4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide (CID 142110760) is 4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide is CC(C)C1CCC(NC(=O)N2CCN(c3ncccc3C(F)(F)P)CC2C)CC1.
What is the InChIKey of 4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide?
The InChIKey is AGYMJHLOPBKSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N4OP/c1-14(2)16-6-8-17(9-7-16)25-20(28)27-12-11-26(13-15(27)3)19-18(21(22,23)29)5-4-10-24-19/h4-5,10,14-17H,6-9,11-13,29H2,1-3H3,(H,25,28).
What are the key properties of 4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide?
4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide has a molecular weight of 426.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[difluoro(phosphanyl)methyl]-2-pyridinyl]-2-methyl-N-(4-propan-2-ylcyclohexyl)piperazine-1-carboxamide is sourced from PubChem (CID 142110760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).