N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

C20H24ClF3N6O3 — CID 3518594

IUPACN-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(NC1CCN2C(=O)N(CCCl)C(=O)C2C1)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H24ClF3N6O3/c21-5-10-30-17(32)14-11-13(4-9-29(14)19(30)33)26-16(31)12-2-7-28(8-3-12)18-25-6-1-15(27-18)20(22,23)24/h1,6,12-14H,2-5,7-11H2,(H,26,31)
InChIKeyDWDRQBAOTRLVPX-UHFFFAOYSA-N
MW488.90 g/mol
LogP1.86
Rot. Bonds5

About N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 3518594) has the molecular formula C20H24ClF3N6O3 and a molecular weight of 488.90 g/mol. Its IUPAC name is N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID3518594
Molecular FormulaC20H24ClF3N6O3
Molecular Weight488.90 g/mol
Exact Mass488.16
IUPAC NameN-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(NC1CCN2C(=O)N(CCCl)C(=O)C2C1)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C20H24ClF3N6O3/c21-5-10-30-17(32)14-11-13(4-9-29(14)19(30)33)26-16(31)12-2-7-28(8-3-12)18-25-6-1-15(27-18)20(22,23)24/h1,6,12-14H,2-5,7-11H2,(H,26,31)
InChIKeyDWDRQBAOTRLVPX-UHFFFAOYSA-N
XLogP1.86
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.90
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (CID 3518594) is N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is O=C(NC1CCN2C(=O)N(CCCl)C(=O)C2C1)C1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is DWDRQBAOTRLVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N6O3/c21-5-10-30-17(32)14-11-13(4-9-29(14)19(30)33)26-16(31)12-2-7-28(8-3-12)18-25-6-1-15(27-18)20(22,23)24/h1,6,12-14H,2-5,7-11H2,(H,26,31).
What are the key properties of N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 488.90 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethyl)-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-7-yl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 3518594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).