(5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate

C24H28F3N5O4 — CID 135320764

IUPAC(5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESCC1CCCN1c1ccc(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3)CC2)c(OC(F)(F)F)c1
InChIInChI=1S/C24H28F3N5O4/c1-16-3-2-6-32(16)19-5-4-17(21(12-19)36-24(25,26)27)15-30-7-9-31(10-8-30)23(34)35-20-11-18(22(28)33)13-29-14-20/h4-5,11-14,16H,2-3,6-10,15H2,1H3,(H2,28,33)
InChIKeyAUICBKVLVJRPLL-UHFFFAOYSA-N
MW507.51 g/mol
LogP3.38
Rot. Bonds6

About (5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate

(5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 135320764) has the molecular formula C24H28F3N5O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is (5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
PubChem CID135320764
Molecular FormulaC24H28F3N5O4
Molecular Weight507.51 g/mol
Exact Mass507.21
IUPAC Name(5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESCC1CCCN1c1ccc(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3)CC2)c(OC(F)(F)F)c1
InChIInChI=1S/C24H28F3N5O4/c1-16-3-2-6-32(16)19-5-4-17(21(12-19)36-24(25,26)27)15-30-7-9-31(10-8-30)23(34)35-20-11-18(22(28)33)13-29-14-20/h4-5,11-14,16H,2-3,6-10,15H2,1H3,(H2,28,33)
InChIKeyAUICBKVLVJRPLL-UHFFFAOYSA-N
XLogP3.38
TPSA101.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate (CID 135320764) is (5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate is CC1CCCN1c1ccc(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3)CC2)c(OC(F)(F)F)c1.
What is the InChIKey of (5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is AUICBKVLVJRPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O4/c1-16-3-2-6-32(16)19-5-4-17(21(12-19)36-24(25,26)27)15-30-7-9-31(10-8-30)23(34)35-20-11-18(22(28)33)13-29-14-20/h4-5,11-14,16H,2-3,6-10,15H2,1H3,(H2,28,33).
What are the key properties of (5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
(5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 507.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-3-pyridinyl) 4-[[4-(2-methylpyrrolidin-1-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135320764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).