4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C21H20ClF3N6O3 — CID 71015884

IUPAC4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCN(c3ncc(-c4nnc(CO)o4)cc3Cl)CC2)ccc1C(F)(F)F
InChIInChI=1S/C21H20ClF3N6O3/c1-12-8-14(2-3-15(12)21(23,24)25)27-20(33)31-6-4-30(5-7-31)18-16(22)9-13(10-26-18)19-29-28-17(11-32)34-19/h2-3,8-10,32H,4-7,11H2,1H3,(H,27,33)
InChIKeyLFOWVRBRKDLIPS-UHFFFAOYSA-N
MW496.88 g/mol
LogP3.96
Rot. Bonds4

About 4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 71015884) has the molecular formula C21H20ClF3N6O3 and a molecular weight of 496.88 g/mol. Its IUPAC name is 4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID71015884
Molecular FormulaC21H20ClF3N6O3
Molecular Weight496.88 g/mol
Exact Mass496.12
IUPAC Name4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCN(c3ncc(-c4nnc(CO)o4)cc3Cl)CC2)ccc1C(F)(F)F
InChIInChI=1S/C21H20ClF3N6O3/c1-12-8-14(2-3-15(12)21(23,24)25)27-20(33)31-6-4-30(5-7-31)18-16(22)9-13(10-26-18)19-29-28-17(11-32)34-19/h2-3,8-10,32H,4-7,11H2,1H3,(H,27,33)
InChIKeyLFOWVRBRKDLIPS-UHFFFAOYSA-N
XLogP3.96
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.88
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 71015884) is 4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is Cc1cc(NC(=O)N2CCN(c3ncc(-c4nnc(CO)o4)cc3Cl)CC2)ccc1C(F)(F)F.
What is the InChIKey of 4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is LFOWVRBRKDLIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N6O3/c1-12-8-14(2-3-15(12)21(23,24)25)27-20(33)31-6-4-30(5-7-31)18-16(22)9-13(10-26-18)19-29-28-17(11-32)34-19/h2-3,8-10,32H,4-7,11H2,1H3,(H,27,33).
What are the key properties of 4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 496.88 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-N-[3-methyl-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 71015884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).